chemical_formula_hill
string | chemical_formula_reduced
string | chemical_formula_anonymous
string | atomic_numbers
sequence | elements
sequence | elements_ratios
sequence | nelements
int32 | nsites
int32 | cell
sequence | positions
sequence | pbc
sequence | dimension_types
sequence | nperiodic_dimensions
int32 | structure_hash
string | multiplicity
int32 | software
string | method
string | adsorption_energy
float64 | atomic_forces
sequence | atomization_energy
float64 | cauchy_stress
sequence | cauchy_stress_volume_normalized
bool | electronic_band_gap
float64 | electronic_band_gap_type
string | energy
float64 | formation_energy
float64 | max_force_norm
float64 | mean_force_norm
float64 | property_object_metadata
string | property_object_metadata_id
string | property_object_last_modified
timestamp[ns] | property_object_hash
string | property_object_id
string | configuration_metadata
string | configuration_metadata_id
string | configuration_labels
sequence | configuration_names
sequence | configuration_dataset_ids
sequence | configuration_last_modified
timestamp[ns] | configuration_hash
string | configuration_id
string | dataset_name
string | dataset_authors
sequence | dataset_description
string | dataset_elements
sequence | dataset_nelements
int32 | dataset_nproperty_objects
int64 | dataset_nconfigurations
int32 | dataset_nsites
int64 | dataset_adsorption_energy_count
int64 | dataset_atomic_forces_count
int64 | dataset_atomization_energy_count
int64 | dataset_cauchy_stress_count
int64 | dataset_electronic_band_gap_count
int64 | dataset_energy_count
int64 | dataset_energy_mean
float64 | dataset_energy_variance
float64 | dataset_formation_energy_count
int64 | dataset_last_modified
timestamp[ns] | dataset_dimension_types
sequence | dataset_nperiodic_dimensions
sequence | dataset_publication_year
string | dataset_total_elements_ratios
sequence | dataset_license
string | dataset_links
string | dataset_doi
string | dataset_hash
string | dataset_id
string | dataset_extended_id
string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | 4 | 60 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.396466,
-2.64211,
-4.84071
],
[
0.82864,
-2.89918,
-4.31697
],
[
1.14726,
-3.95459,
-3.57824
],
[
0.177718,
-4.81778,
-3.30163
],
[
-1.1439,
-4.55544,
-3.72686
],
[
-1.45575,
-3.42571,
-4.55552
],
[
0.174838,
-6.0275,
-2.65165
],
[
-1.12961,
-6.45784,
-2.66322
],
[
-1.95567,
-5.61238,
-3.32389
],
[
-2.67742,
-3.09938,
-4.94091
],
[
1.6526,
-2.24193,
-4.72529
],
[
0.966988,
-6.37781,
-2.14139
],
[
-1.52144,
-7.37999,
-2.17417
],
[
-3.48132,
-3.62881,
-4.6546
],
[
-2.90663,
-2.14322,
-5.29532
],
[
-0.722876,
-0.151797,
-6.17701
],
[
0.295443,
0.701922,
-6.45723
],
[
-0.110955,
1.94189,
-6.93494
],
[
-1.35806,
2.23039,
-7.39135
],
[
-2.29693,
1.22049,
-7.47331
],
[
-2.01831,
0.0165673,
-6.66874
],
[
-2.86904,
-0.806639,
-6.38626
],
[
1.47247,
0.512454,
-6.32521
],
[
-3.57496,
1.25483,
-8.29903
],
[
-0.484839,
-1.0968,
-5.76836
],
[
0.694883,
2.60339,
-6.90932
],
[
-1.76498,
3.15243,
-7.68252
],
[
-4.45719,
1.32495,
-7.65763
],
[
-3.72442,
0.292942,
-8.69441
],
[
-3.66368,
1.99119,
-9.10127
],
[
-4.25745,
5.00884,
-5.69026
],
[
-3.69295,
4.93652,
-6.9285
],
[
-4.19391,
4.86248,
-8.10568
],
[
-5.50819,
4.80352,
-8.0105
],
[
-6.27107,
5.06432,
-6.85948
],
[
-5.51963,
5.23767,
-5.70591
],
[
-6.44444,
4.69217,
-8.99957
],
[
-7.64522,
5.01295,
-8.47438
],
[
-7.69858,
5.19305,
-7.19658
],
[
-6.29094,
5.46431,
-4.50606
],
[
-2.66388,
5.13325,
-6.84786
],
[
-6.15076,
4.63313,
-9.93737
],
[
-8.60385,
4.77003,
-9.00422
],
[
-7.20934,
5.06796,
-4.67663
],
[
-5.78506,
5.26355,
-3.62307
],
[
-2.70931,
3.01999,
-4.17331
],
[
-1.31734,
3.19335,
-3.86967
],
[
-1.01953,
2.62314,
-2.67698
],
[
-1.74719,
1.63781,
-2.05706
],
[
-2.95057,
1.24896,
-2.52767
],
[
-3.54911,
2.13537,
-3.61041
],
[
-4.76119,
2.04798,
-3.82704
],
[
-0.468262,
3.7286,
-4.5189
],
[
-3.7425,
0.0752299,
-2.0455
],
[
-3.16793,
3.78889,
-4.72841
],
[
-0.0387516,
2.84288,
-2.39453
],
[
-1.13087,
1.13912,
-1.3028
],
[
-4.25188,
-0.439613,
-2.85231
],
[
-4.63561,
0.385819,
-1.45983
],
[
-3.07018,
-0.619178,
-1.70013
]
] | [
false,
false,
false
] | [
0,
0,
0
] | 0 | 8590726496698317930165439114602269065244586499940866390585333703401384290691353611532850988003564894980617265318589696687294042041367343546054625806101650 | 1 | FHI-aims | DFT-PBE+MBE | null | [
[
0.32695883879488785,
0.8186579083081292,
-0.20748422793316837
],
[
-0.2660370428659834,
-0.43888809557790404,
-1.0604041147331562
],
[
2.0365214207147293,
-0.030664405704057693,
0.514111806614263
],
[
-1.0834521359563216,
1.8278490163346852,
-1.2609370768110595
],
[
-0.5454900721967323,
-1.7253839752279734,
0.1358324181351012
],
[
1.4362841673434983,
-0.6205403268174889,
1.5732236710511818
],
[
-0.20660176841879133,
0.6639781496947132,
-0.09670845631390798
],
[
-1.897296628731485,
0.35537230059367353,
-0.49984501643096785
],
[
0.7696391252588987,
-0.7316478338315889,
0.7621718265672165
],
[
-1.1875476673696959,
0.8850440149695475,
-0.42173759248521936
],
[
-0.7470897912305903,
-0.5116313798711492,
0.7965769066019471
],
[
0.20749680352329955,
-0.34706460556839785,
0.18185907801519083
],
[
0.6814755656186027,
0.6894328786843614,
-0.3914811562706585
],
[
0.022724611736274675,
-0.5921455115833806,
0.2877459805606984
],
[
0.6901093587052107,
-0.4729202443190895,
-0.3136235095633774
],
[
-0.21575159434181648,
-0.12671511529000146,
-0.3450945743281939
],
[
-1.0181631411235883,
0.8620263486191124,
-0.5377322340089161
],
[
0.7300953989119479,
1.6568123177299654,
0.10558422110028139
],
[
-1.103577416576587,
-2.638527929525105,
-0.10263763024023609
],
[
0.4379080668297506,
-0.02328760789721607,
0.01842549447556986
],
[
0.599565109760772,
1.0455866004303236,
-0.573620366397047
],
[
-1.500424013422866,
-0.9697254370666258,
0.15415678752037487
],
[
2.1825890682934874,
-0.9403115653908535,
0.7325281251407709
],
[
0.1382816227234067,
0.8545807319793807,
1.5917531526479052
],
[
-0.2536474847405449,
-0.014500045698176459,
0.22167122816528648
],
[
-1.141156749016841,
-0.3417087050956356,
-0.11682289590819814
],
[
0.6474173984150766,
1.8043456720205637,
-0.6094174341669868
],
[
-0.24590655855325003,
0.4191626319956021,
0.29768633409783135
],
[
0.056885031496798195,
-1.601531758077489,
-0.9542184335117737
],
[
0.42449034580082906,
0.22173670796217637,
0.13422664536766224
],
[
2.067518082182874,
0.3358753658389278,
-0.7557235843171982
],
[
1.6180057811493245,
0.6735009069112835,
2.3245457988224696
],
[
-0.2643696930710056,
-0.6015555221298092,
-1.705622953080473
],
[
-2.416234860109884,
0.4316020588405263,
0.5146581943234104
],
[
-1.4390030966580656,
0.5961827096565258,
-1.470190560183372
],
[
-4.691215488173976,
-0.4515547503272673,
3.6446878866890096
],
[
1.1590964788005163,
0.22682505191387198,
0.07402859633285871
],
[
-2.9744262783391,
-1.4742407674876876,
-1.1645126553777003
],
[
3.0661760493719754,
0.10735651202669863,
1.738679409483895
],
[
2.1133409307746307,
-0.14927182121597304,
-1.4757671839449882
],
[
1.8281699107035492,
-0.26985785406066465,
-0.17497242467473761
],
[
-0.07565648479328699,
-0.13061918556417187,
-1.568908942713073
],
[
0.9586285628784641,
0.6633320245465945,
-0.04457049327110773
],
[
-0.19616576317407455,
0.08257436028854861,
0.7058982289354168
],
[
-0.6776551880649604,
-0.0849628551313933,
-0.7525146406285544
],
[
1.315940106198572,
2.130023101545189,
-1.361381350676004
],
[
-2.280995229275104,
-1.1996592615891313,
0.7687458247185465
],
[
1.774198946988871,
0.397000973056165,
0.9866591196398075
],
[
0.49902543486724665,
-0.7456457665707005,
0.028191090673983454
],
[
-0.35769228015235527,
0.6600797167540499,
-0.998614603085201
],
[
-0.928876451192267,
-2.1135404056525733,
2.5655027785565063
],
[
0.1424797016220231,
0.4983446184360074,
-0.7024377734441493
],
[
0.7661222964325606,
1.6180968457675156,
-1.6374936094422508
],
[
-1.736910154044751,
2.076459760407176,
-1.2144897851231342
],
[
0.2760736647137757,
-0.5386515530116088,
0.05500259574647343
],
[
-1.0377420340347063,
-0.5538550078391568,
-0.14110592681045234
],
[
-0.5489678733295598,
-0.1318268758578034,
0.22563080449244963
],
[
-0.0050728196024991965,
0.03719647076691575,
-0.8937385178016163
],
[
0.7595829895643512,
-0.2585706114563792,
0.5239424489685275
],
[
1.3103287911538353,
-1.8080272844417238,
1.8900851782528163
]
] | null | [] | null | null | null | -50,081.152652 | null | 1.712492 | 5.957781 | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} | MD_8281391655852507181021651 | 2024-08-16T14:17:06 | 2528086291745633014097906524732224348556608092104815422152304115892860055174891957338013179109075178777024304709164834973201681464479149424376649952180951 | PO_2528086291745633014097906 | null | null | null | [
"md22_AT-AT_6765"
] | [
"DS_eqt5dbhsmm68_0"
] | 2023-12-02T04:20:44 | 10003153382578339401656033434190354932667811161772091620204658590797370676852343506011490392603075600292001874419758984894189356634217636319141613400187333 | CO_1000315338257833940165603 | MD22_AT_AT | [
"Stefan Chmiela",
"Valentin Vassilev-Galindo",
"Oliver T. Unke",
"Adil Kabylda",
"Huziel E. Sauceda",
"Alexandre Tkatchenko",
"Klaus-Robert Müller"
] | Dataset containing MD trajectories of AT-AT DNA base pairs from the MD22 benchmark set. {DESC} | [
"C",
"H",
"N",
"O"
] | 4 | 19,999 | 20,001 | 1,200,060 | 0 | 19,999 | 0 | 19,999 | 0 | 19,999 | -50,081.058815 | 0.225768 | 0 | 2023-12-01T23:24:59 | [
[
0,
0,
0
]
] | [
0
] | 2023 | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | CC0-1.0 | {'source-publication': 'https://doi.org/10.1126/sciadv.adf0873', 'source-data': 'http://sgdml.org/', 'other': None} | 10.60732/3e801453 | 10775358422582224270499042887942434282022649429522670162902419769876441891219243980389007507223712799641938009572539669549945113269428991556737039047300460 | DS_eqt5dbhsmm68_0 | MD22_AT_AT__Chmiela-Vassilev-Galindo-Unke-Kabylda-Sauceda-Tkatchenko-Müller__DS_eqt5dbhsmm68_0 |
C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | 4 | 60 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.370235,
-1.45149,
-4.74332
],
[
-0.574201,
-1.02517,
-3.51574
],
[
-0.481979,
-1.67873,
-2.37732
],
[
-0.16824,
-3.03571,
-2.60758
],
[
0.014303,
-3.67018,
-3.82872
],
[
-0.107743,
-2.82277,
-4.91038
],
[
-0.205256,
-4.012,
-1.66388
],
[
0.220495,
-5.13376,
-2.25218
],
[
0.30988,
-5.03113,
-3.5847
],
[
0.170383,
-3.289,
-6.11261
],
[
-0.9664,
0.030198,
-3.51064
],
[
-0.487153,
-3.90729,
-0.687505
],
[
0.329119,
-6.00518,
-1.69694
],
[
0.363943,
-4.3242,
-6.38222
],
[
-0.172771,
-2.74661,
-6.9413
],
[
-1.56503,
-0.147166,
-6.97402
],
[
-2.20759,
0.944458,
-6.46416
],
[
-3.45816,
1.23959,
-7.11859
],
[
-3.75531,
0.733487,
-8.34654
],
[
-3.13363,
-0.444433,
-8.68655
],
[
-1.9216,
-0.937818,
-7.97452
],
[
-1.31043,
-1.94045,
-8.17425
],
[
-1.85337,
1.53592,
-5.47702
],
[
-3.37822,
-1.26689,
-9.97853
],
[
-0.800267,
-0.513086,
-6.36172
],
[
-3.79554,
2.12828,
-6.85869
],
[
-4.55511,
1.26762,
-8.79976
],
[
-3.53125,
-2.31236,
-9.80122
],
[
-2.47067,
-1.19811,
-10.6441
],
[
-4.34552,
-0.905525,
-10.378
],
[
-5.09801,
3.79085,
-5.32708
],
[
-4.77587,
4.92213,
-6.14787
],
[
-4.99216,
5.15616,
-7.43245
],
[
-5.57912,
4.09622,
-7.94455
],
[
-6.03133,
2.96436,
-7.34012
],
[
-5.86198,
2.89396,
-5.98627
],
[
-5.94391,
3.94966,
-9.30335
],
[
-6.51742,
2.67911,
-9.42881
],
[
-6.60659,
2.11883,
-8.28572
],
[
-6.61443,
1.96136,
-5.24648
],
[
-4.18849,
5.74764,
-5.67713
],
[
-6.03432,
4.62806,
-10.0409
],
[
-6.92611,
2.38158,
-10.4083
],
[
-7.01499,
1.21792,
-5.94034
],
[
-5.95254,
1.58508,
-4.50448
],
[
-2.48511,
3.95418,
-3.31705
],
[
-1.24572,
4.58639,
-3.48624
],
[
-0.249878,
4.09751,
-2.62229
],
[
-0.493707,
3.15035,
-1.61185
],
[
-1.68181,
2.50429,
-1.53357
],
[
-2.77138,
2.94132,
-2.40647
],
[
-3.93685,
2.49113,
-2.38769
],
[
-0.887778,
5.38922,
-4.33572
],
[
-1.87961,
1.26695,
-0.67202
],
[
-3.30423,
4.12118,
-3.89124
],
[
0.637948,
4.51508,
-2.69689
],
[
0.351642,
2.71265,
-0.991516
],
[
-1.48036,
0.487556,
-1.22338
],
[
-2.98012,
1.01567,
-0.595431
],
[
-1.49223,
1.16396,
0.355737
]
] | [
false,
false,
false
] | [
0,
0,
0
] | 0 | 12341632915897553744391352964278314609783373598161784659094743552521494295862323316773754407443947812423405617354294163052675159215651439578453067812223253 | 1 | FHI-aims | DFT-PBE+MBE | null | [
[
0.35345517356022826,
-2.73901556749395,
-1.5772565327139367
],
[
-0.8373261550373347,
1.68419674934319,
0.21093297511638257
],
[
0.2990761536278454,
-2.4904481875253595,
0.4227657553887024
],
[
-1.8719719920535385,
3.1684286063695746,
0.6581283320785233
],
[
0.5044502842652109,
-0.7525319862701146,
2.511913418956153
],
[
0.7193020734510901,
1.2580316818497197,
-0.4809556127718695
],
[
0.48604222215940907,
1.1042712422389964,
1.4938413424507557
],
[
-0.6602358275280921,
-0.03183640734017902,
-2.6586575465557605
],
[
0.1090056488980382,
0.4111025460035989,
0.21404955326371816
],
[
0.06413897879728943,
-1.63961845053338,
-3.6424676445692987
],
[
0.6190312560017484,
-0.6666363692638195,
0.36861222879660266
],
[
0.33762944384170673,
0.16773669029788463,
-0.2831606602142496
],
[
0.30266409958458046,
-1.6921193711258282,
0.753286521677985
],
[
-0.5321122461433992,
2.316232900104726,
1.4119569050552654
],
[
0.24360002186677743,
-0.1943431698871326,
0.5371901827101587
],
[
1.5290616676388178,
1.431670226688475,
2.1503782119161277
],
[
-1.8936150163103247,
-0.4045996649826659,
-0.574630750017931
],
[
2.4692604863595298,
-0.3680779830365473,
0.4896067515000378
],
[
1.047728787163013,
-2.0216735515391666,
0.8229379453631177
],
[
0.4214123617059649,
-1.1027231437297453,
-2.334424141691025
],
[
-3.5403451798834022,
2.4011311427213076,
-0.2796264857463513
],
[
1.7348373498783027,
-3.384780793550414,
-1.487132915577334
],
[
0.48548716162948147,
0.8766964249686832,
0.9533294693818116
],
[
-0.11832286026211966,
1.8405113346736581,
0.45449050016133746
],
[
-0.21301315118049405,
0.1879608410750433,
0.26028826361188173
],
[
-0.5494145235997361,
1.2455514927471292,
0.38984546227152805
],
[
-0.6232028827969854,
-0.1811453048649871,
-0.8930663741911571
],
[
0.05931515587938743,
-0.849706606700954,
0.5491716846178926
],
[
-1.0050151448209288,
0.15434802321857646,
0.1781306323618178
],
[
0.5675016913366735,
0.023646185672370076,
-0.607309938717418
],
[
0.0791308167978025,
2.3578407577973453,
-2.3005394309031013
],
[
1.1430387511261269,
-0.39419661645691356,
2.2252246552485513
],
[
0.04111359363636024,
0.07267086623973114,
0.7017439477817399
],
[
-0.7273547875454301,
1.062958260452901,
-3.6501083996765833
],
[
-0.5032317529456042,
-0.6713240288954737,
-1.82089775047942
],
[
-1.1284163752908467,
-0.9421892310897492,
2.737129228974274
],
[
0.05102870926502307,
-0.901461664706312,
0.21536522017606222
],
[
-0.04314168941168708,
2.4693168596946005,
-0.8340521651928398
],
[
-0.6568274089615054,
-2.1838075996130946,
1.9423736147361519
],
[
1.5742730823655762,
-1.3975426769187083,
-1.1259142664957824
],
[
-0.4303440661863701,
-0.8094603818708134,
0.23036529735631642
],
[
0.4853483964969995,
0.5791492896443727,
0.01265039321040056
],
[
0.22292141528074055,
-0.2579973380028134,
0.5582434551538968
],
[
0.9856617452500939,
1.322795971025256,
1.7640994471904228
],
[
-1.3865932406838086,
0.19531929586593497,
-0.6365113262840775
],
[
1.0285618532389507,
0.3792611517914713,
0.4137221715202338
],
[
0.9019083149764882,
-0.7470897912305903,
-0.3097732107780437
],
[
-1.8632861620422498,
-1.4145674241100812,
1.754672091002434
],
[
0.8231937935761313,
-0.6846931821280267,
-0.5437728536822688
],
[
-0.16909051762166116,
-0.08269924890778232,
0.8659117723286057
],
[
-1.328719507618077,
-0.6679329559704473,
0.4337407764449036
],
[
1.1078401079900153,
0.11900324305231996,
0.05044025837509203
],
[
-1.0490947564358815,
0.3497948095499792,
-0.21386438854006265
],
[
-2.257578613168784,
1.094956632721149,
0.6657951056481481
],
[
-0.025710403746246117,
0.43210421516369524,
-0.5811006743198994
],
[
1.144153208596372,
0.7153385943545757,
-0.24516329781239385
],
[
-0.6393126473960559,
1.090941116699954,
-0.8436356321548709
],
[
0.9967629558486458,
-2.0685718299076576,
-1.082329005665296
],
[
0.8385533591777213,
0.4700668862824305,
-0.1276509126521763
],
[
0.2768013143772276,
0.7597607823903434,
-0.2683258002698567
]
] | null | [] | null | null | null | -50,080.7809 | null | 1.898974 | 4.286918 | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} | MD_8281391655852507181021651 | 2024-08-16T15:16:17 | 12527243660630122975533391947970152080771680655596571366076975063247190339099192438572145504818966873085771911603662579992744614689950356992253723461412416 | PO_1252724366063012297553339 | null | null | null | [
"md22_AT-AT_5640"
] | [
"DS_eqt5dbhsmm68_0"
] | 2023-12-02T04:20:44 | 10005248678262726880474182110685609148709339405930182454279406860488477612351889445743818469789823426809873770974586350152806657174684871558092322292559913 | CO_1000524867826272688047418 | MD22_AT_AT | [
"Stefan Chmiela",
"Valentin Vassilev-Galindo",
"Oliver T. Unke",
"Adil Kabylda",
"Huziel E. Sauceda",
"Alexandre Tkatchenko",
"Klaus-Robert Müller"
] | Dataset containing MD trajectories of AT-AT DNA base pairs from the MD22 benchmark set. {DESC} | [
"C",
"H",
"N",
"O"
] | 4 | 19,999 | 20,001 | 1,200,060 | 0 | 19,999 | 0 | 19,999 | 0 | 19,999 | -50,081.058815 | 0.225768 | 0 | 2023-12-01T23:24:59 | [
[
0,
0,
0
]
] | [
0
] | 2023 | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | CC0-1.0 | {'source-publication': 'https://doi.org/10.1126/sciadv.adf0873', 'source-data': 'http://sgdml.org/', 'other': None} | 10.60732/3e801453 | 10775358422582224270499042887942434282022649429522670162902419769876441891219243980389007507223712799641938009572539669549945113269428991556737039047300460 | DS_eqt5dbhsmm68_0 | MD22_AT_AT__Chmiela-Vassilev-Galindo-Unke-Kabylda-Sauceda-Tkatchenko-Müller__DS_eqt5dbhsmm68_0 |
C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | 4 | 60 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-6.8392,
-0.0754699,
-7.60302
],
[
-7.498,
0.320218,
-6.47406
],
[
-8.52085,
1.14395,
-6.41834
],
[
-8.90504,
1.66415,
-7.57891
],
[
-8.27743,
1.53875,
-8.79838
],
[
-7.21403,
0.493375,
-8.74373
],
[
-9.87002,
2.58854,
-7.78819
],
[
-9.8115,
2.96471,
-9.09946
],
[
-8.80932,
2.38112,
-9.77821
],
[
-6.70219,
-0.0495526,
-9.90336
],
[
-7.18497,
-0.0784193,
-5.54693
],
[
-10.2916,
3.14764,
-7.0993
],
[
-10.4814,
3.69034,
-9.5832
],
[
-7.203,
0.176889,
-10.7708
],
[
-5.98342,
-0.77295,
-9.92447
],
[
-4.32827,
-1.04286,
-8.01826
],
[
-3.73437,
-0.873461,
-6.75843
],
[
-2.31131,
-1.15223,
-6.68771
],
[
-1.6505,
-1.47032,
-7.82172
],
[
-2.275,
-1.76711,
-9.07168
],
[
-3.67126,
-1.48137,
-9.25051
],
[
-4.30119,
-1.46369,
-10.2738
],
[
-4.38202,
-0.621441,
-5.73701
],
[
-1.4114,
-2.15832,
-10.2701
],
[
-5.40107,
-0.89866,
-7.93352
],
[
-1.76262,
-0.78009,
-5.91507
],
[
-0.50406,
-1.46452,
-7.80435
],
[
-1.8285,
-2.95122,
-11.0016
],
[
-0.542046,
-2.6343,
-9.82533
],
[
-1.05444,
-1.17248,
-10.7621
],
[
1.8576,
1.26522,
-2.03117
],
[
2.25023,
0.744258,
-3.21491
],
[
3.16508,
1.29844,
-4.0373
],
[
3.56389,
2.44384,
-3.60515
],
[
3.46637,
2.99091,
-2.28203
],
[
2.48186,
2.38752,
-1.51373
],
[
4.56368,
3.25782,
-4.17269
],
[
5.01313,
4.18141,
-3.12973
],
[
4.26098,
4.07673,
-1.98095
],
[
2.13824,
2.94391,
-0.415154
],
[
1.86049,
-0.221096,
-3.47971
],
[
5.06333,
3.10486,
-5.04891
],
[
5.77802,
4.95228,
-3.35368
],
[
2.85117,
3.52282,
0.15128
],
[
1.36163,
2.60047,
0.0466474
],
[
-0.977543,
0.660568,
-2.19489
],
[
-1.66767,
0.439058,
-3.34974
],
[
-3.0362,
0.569663,
-3.22106
],
[
-3.6982,
0.772758,
-2.03551
],
[
-2.9218,
0.959487,
-0.902482
],
[
-1.49646,
1.2378,
-1.05607
],
[
-0.777257,
1.90839,
-0.356509
],
[
-1.204,
0.0607022,
-4.47314
],
[
-3.66969,
1.24921,
0.317956
],
[
0.0666384,
0.890057,
-2.38655
],
[
-3.6057,
0.25248,
-3.96479
],
[
-4.87253,
0.736725,
-1.95858
],
[
-2.82827,
1.62745,
1.0352
],
[
-4.15038,
0.325353,
0.799331
],
[
-4.54896,
2.01163,
0.238856
]
] | [
false,
false,
false
] | [
0,
0,
0
] | 0 | 11673191954220824693060034180851558812737379095065402688884715739757752671495794473792854640271078042232581298005965248293265185513429856738084786911087051 | 1 | FHI-aims | DFT-PBE+MBE | null | [
[
-0.7797082701846164,
0.5309630973900337,
0.9849679195876844
],
[
0.05978869189398191,
0.2385749895067767,
-1.3866929781227801
],
[
-0.5993569620620492,
-0.05087389941409795,
1.0801217727767563
],
[
0.8451490393810016,
0.35690999171798854,
0.13170849185415476
],
[
2.0230525300432056,
-1.6949293650585866,
-0.5344625805748114
],
[
-0.9420938300611679,
0.006591820798033077,
-2.7236386562507993
],
[
-0.6989339538489814,
0.2727879665612277,
-0.8910716254117299
],
[
0.956573104353576,
0.2976689884562711,
-1.4635558522865815
],
[
-0.7511703534076359,
-0.7000354020880565,
1.0857764519253934
],
[
-1.3851448796135288,
1.3413601439050997,
0.24088803080883436
],
[
0.6482239707476277,
-0.6299156460807972,
0.9235036387189836
],
[
-0.9202860222095596,
0.539913448435116,
1.2437171911521343
],
[
0.18227840889990954,
-0.22501069780667113,
0.50803649565779
],
[
0.550728455947924,
-0.013395258423101047,
0.45716606537200405
],
[
0.27218867464532154,
-0.04680201005783226,
-0.15030345324776814
],
[
0.8344424421279452,
-0.4434369900770762,
0.8044648371014651
],
[
0.4412904669339968,
-1.0279504193739524,
-0.13204282909522833
],
[
-1.461196845034389,
0.4903439412663479,
-1.509573839345891
],
[
0.4222132967050089,
-0.7739408443658375,
-2.5904328018889573
],
[
1.3133339235541464,
0.1472510539742054,
1.1373884083878796
],
[
0.473826554090612,
0.9408839715623413,
3.4473768775309206
],
[
-1.2021266791010752,
-0.4734969869009675,
-2.106493738768727
],
[
0.33462561236451266,
0.3342184234288861,
-0.15989429210746237
],
[
-0.04360477467724151,
0.5848473328969108,
-0.29757575563288485
],
[
0.9286249393896436,
0.1528935911737506,
-0.008434751849704387
],
[
-0.23775800978928952,
0.28602746112311783,
0.8746192843918448
],
[
-1.5808904446208067,
-0.1825728511653946,
0.29199522910191755
],
[
0.17766576916800347,
1.5694249755494898,
0.9730818187085318
],
[
0.5781822701273895,
-0.09070946618029992,
-0.10382580668711235
],
[
-0.5597828808423678,
-1.623170445923885,
0.07746476792594172
],
[
-0.03391424174267985,
0.0645392294762919,
0.19868131484134793
],
[
1.1026580975738942,
1.4612228634967295,
0.6895976622791836
],
[
-1.7394512905333257,
-1.9588259557560366,
-1.0612757332215583
],
[
3.483269346329441,
2.8598322973713923,
1.6181141914090758
],
[
-0.2501662144794053,
-0.3226024809170342,
-1.259271895221277
],
[
0.3071570543897209,
-1.7593033772990174,
-3.446869517515283
],
[
0.7027630042234038,
1.2953638388977406,
1.9293773927971438
],
[
-1.9829927708598376,
-0.9044234330027225,
-0.2646875519525969
],
[
1.650212301116295,
-0.5980040020203508,
-2.8818265708697735
],
[
1.6538462130231646,
2.7559232316047915,
3.92180619266575
],
[
-0.3823230911678922,
-0.43214497742136176,
-0.20629561784525316
],
[
-0.22425616239880083,
-0.044657655119947924,
0.19239395341680096
],
[
-0.5428448618587961,
-0.5397139735571733,
0.2114845665179981
],
[
-1.6144932887333763,
-1.0281585670726754,
-1.525505811118969
],
[
-2.038151911021392,
-0.9479002835734573,
1.4162629605725945
],
[
2.287872776153738,
0.37948707877279336,
-2.288527574122637
],
[
-0.7211320386356951,
-1.3719708648485287,
-1.9817872487714006
],
[
-0.7453465542537864,
0.21604039927379443,
0.8945971270588481
],
[
0.4893812581597547,
-0.39116676651737914,
1.0604995157617378
],
[
-2.155187291038703,
0.4854394611151908,
-1.3399681561698908
],
[
-1.2280323947712894,
-0.6380550883829387,
-0.624703280791946
],
[
0.670834014521397,
0.8297417732651209,
1.7162298128945581
],
[
0.18550296366595767,
0.9080746905511524,
2.162619898447265
],
[
-0.05095889305774312,
0.7281743691091516,
3.0909933260342846
],
[
-1.1233644571864276,
-0.43864525659606063,
1.0099629890759863
],
[
-0.4991468543581683,
-0.47893918194049195,
-1.8058850977090346
],
[
2.3802946907970726,
0.05694357303706399,
-0.5657801364118199
],
[
-1.7911282931516626,
-0.2808931512212876,
-0.5365093662789194
],
[
0.7215916981370414,
0.9027495785921598,
-0.5409064864144395
],
[
1.6073815756936793,
-0.9225583012539506,
0.012912399126167942
]
] | null | [] | null | null | null | -50,081.076402 | null | 1.850513 | 5.07059 | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} | MD_8281391655852507181021651 | 2024-08-16T14:12:45 | 10462548388504969729705399743576586581200983080186393904575321915074657435970100528956780533561029675828108232768746436042907056005726716753339508663551176 | PO_1046254838850496972970539 | null | null | null | [
"md22_AT-AT_19589"
] | [
"DS_eqt5dbhsmm68_0"
] | 2023-12-02T04:20:44 | 10007613082588641667525640431071995040712402783492906834984945280648169235328778306413386816008186817847584950755527808611194476622206706468470694494213465 | CO_1000761308258864166752564 | MD22_AT_AT | [
"Stefan Chmiela",
"Valentin Vassilev-Galindo",
"Oliver T. Unke",
"Adil Kabylda",
"Huziel E. Sauceda",
"Alexandre Tkatchenko",
"Klaus-Robert Müller"
] | Dataset containing MD trajectories of AT-AT DNA base pairs from the MD22 benchmark set. {DESC} | [
"C",
"H",
"N",
"O"
] | 4 | 19,999 | 20,001 | 1,200,060 | 0 | 19,999 | 0 | 19,999 | 0 | 19,999 | -50,081.058815 | 0.225768 | 0 | 2023-12-01T23:24:59 | [
[
0,
0,
0
]
] | [
0
] | 2023 | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | CC0-1.0 | {'source-publication': 'https://doi.org/10.1126/sciadv.adf0873', 'source-data': 'http://sgdml.org/', 'other': None} | 10.60732/3e801453 | 10775358422582224270499042887942434282022649429522670162902419769876441891219243980389007507223712799641938009572539669549945113269428991556737039047300460 | DS_eqt5dbhsmm68_0 | MD22_AT_AT__Chmiela-Vassilev-Galindo-Unke-Kabylda-Sauceda-Tkatchenko-Müller__DS_eqt5dbhsmm68_0 |
C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | 4 | 60 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.95249,
-1.54061,
-4.48202
],
[
0.142516,
-1.22893,
-3.79066
],
[
0.641819,
0.0233234,
-3.46006
],
[
-0.152837,
1.02141,
-3.83985
],
[
-1.31771,
0.866658,
-4.5088
],
[
-1.73897,
-0.482528,
-4.81773
],
[
0.0979099,
2.39647,
-3.83162
],
[
-1.00411,
2.9993,
-4.50969
],
[
-1.83142,
2.10509,
-4.98062
],
[
-2.79314,
-0.652271,
-5.57298
],
[
0.684816,
-2.06458,
-3.33229
],
[
0.964619,
2.79835,
-3.54959
],
[
-1.0086,
4.00628,
-4.89534
],
[
-3.32303,
0.198002,
-5.99633
],
[
-3.04037,
-1.61894,
-5.7769
],
[
-1.78878,
-4.16174,
-5.24425
],
[
-0.924022,
-5.10241,
-4.6848
],
[
-1.23997,
-6.38695,
-5.14134
],
[
-2.34192,
-6.67958,
-5.83555
],
[
-3.24859,
-5.70711,
-6.29228
],
[
-2.94427,
-4.29646,
-6.06021
],
[
-3.58566,
-3.31488,
-6.40624
],
[
0.0915958,
-4.85377,
-4.02066
],
[
-4.3935,
-5.98672,
-7.25426
],
[
-1.49685,
-3.09872,
-5.03726
],
[
-0.659903,
-7.12487,
-4.83955
],
[
-2.64406,
-7.7404,
-6.11394
],
[
-5.4141,
-6.1719,
-6.89028
],
[
-4.19045,
-6.87112,
-7.91192
],
[
-4.42081,
-5.14113,
-7.95411
],
[
-4.60893,
3.80764,
-6.18672
],
[
-4.98174,
2.46793,
-5.94785
],
[
-4.82751,
1.43959,
-6.84269
],
[
-4.65279,
1.94531,
-8.06297
],
[
-4.50019,
3.32993,
-8.483
],
[
-4.33181,
4.1902,
-7.42315
],
[
-4.33035,
1.19734,
-9.27752
],
[
-4.16002,
2.14042,
-10.235
],
[
-4.19726,
3.404,
-9.81394
],
[
-3.75962,
5.36783,
-7.67606
],
[
-5.43009,
2.33698,
-4.99155
],
[
-4.614,
0.223425,
-9.32908
],
[
-3.87712,
1.79056,
-11.2143
],
[
-3.57361,
5.62389,
-8.61595
],
[
-3.32402,
5.8768,
-6.94182
],
[
-3.40636,
4.52696,
-3.62523
],
[
-3.26739,
3.58165,
-2.59
],
[
-2.46212,
4.04231,
-1.56281
],
[
-1.87608,
5.25644,
-1.57074
],
[
-2.07656,
6.18331,
-2.52877
],
[
-2.78498,
5.83965,
-3.74928
],
[
-2.80307,
6.46398,
-4.78406
],
[
-3.70454,
2.44631,
-2.44375
],
[
-1.32252,
7.52714,
-2.44807
],
[
-3.80954,
4.22556,
-4.54529
],
[
-2.39994,
3.42604,
-0.823957
],
[
-1.22117,
5.43006,
-0.671457
],
[
-0.463988,
7.43301,
-1.81338
],
[
-1.98295,
8.24976,
-2.09866
],
[
-0.912854,
7.94011,
-3.47276
]
] | [
false,
false,
false
] | [
0,
0,
0
] | 0 | 7490242886766682778335926780929047312153334582804832097052349503419964104778627404615130940192611484066614792991388824159022098537062708771901352055924701 | 1 | FHI-aims | DFT-PBE+MBE | null | [
[
-0.4954262142434974,
0.7662610615650425,
0.2833523295534902
],
[
1.1810387153742166,
1.4639201107593465,
1.3521361237243974
],
[
-0.07791662188858589,
-2.042063353193225,
0.29364306505014004
],
[
1.2112114588682492,
0.7138121778972748,
-0.161767187754929
],
[
-2.0549294828205316,
-0.13475221830693743,
-1.2835731390471694
],
[
0.9651852153882338,
1.9277685845424317,
-0.29802804323656806
],
[
-1.5621354696838,
-0.211037482606783,
-0.4048069453993107
],
[
1.6652162810659,
-1.3195696816950517,
-0.40948463128706775
],
[
-0.09092325121252984,
-1.3234464325837647,
0.6817053953692758
],
[
-1.8734767264588892,
1.1684327703703141,
-1.2215928253420514
],
[
0.12720382874096117,
0.044214907619122855,
-0.458258840790299
],
[
0.5734859376749554,
0.5106383418918256,
0.29028234699784405
],
[
0.18470896692353786,
0.4691172124070075,
0.4580810479643065
],
[
0.8114030937255601,
-1.9024656299164358,
0.9840225821226515
],
[
-0.5923710049236637,
-0.14774453747659413,
-0.5741667541061947
],
[
0.5965122768461703,
2.2143576108110623,
0.47639804545191716
],
[
0.6203581975811066,
0.8255397915971535,
-0.8813667389587772
],
[
-0.034100707389452395,
0.3055486797760479,
0.5617342655178946
],
[
-3.3546037136459907,
0.2284941362730058,
-1.9796363892179314
],
[
0.24042923858956608,
-0.7851114375306303,
-0.405849418457081
],
[
1.2243768008124694,
-1.6780303737685256,
1.6792315594465717
],
[
-0.262648138146152,
0.5078803848837478,
-0.4505313574752133
],
[
-1.2431491213910364,
-0.309060304909918,
-0.4029128013409328
],
[
0.6224570202098952,
-0.810813341912512,
-0.8273263926778579
],
[
-0.12996915764670197,
-1.5112130024733335,
0.168200686209621
],
[
0.9417078895364526,
-0.8923812213495279,
0.5510493503167884
],
[
0.975219669030831,
1.0597666624058175,
0.6045042811950496
],
[
0.1651630307313844,
0.34009859591780656,
0.5228626827814028
],
[
0.1332088898491153,
0.3195097530268439,
0.49941137539196195
],
[
-0.2709827189158461,
0.10041305171013566,
0.11271718255088997
],
[
-1.329382978407756,
-2.5438944455828407,
1.3700194801730017
],
[
1.3576216828678223,
1.7991549887836624,
-2.3796832569320743
],
[
-0.940133772564861,
1.3094311542030932,
0.9798596281481944
],
[
1.204156119163623,
0.23472078795209197,
-2.226633988625321
],
[
-0.6033421232105136,
-3.925734980479144,
-0.11643738902452186
],
[
0.647803338939792,
0.7714777632642839,
-0.14704984453210665
],
[
-1.2850518549901795,
1.1960643773757722,
3.15128677609767
],
[
0.34167835022290516,
0.4924037362016261,
-0.26927981055566974
],
[
0.1519577938115758,
-0.5269519177792287,
-0.6208568847759633
],
[
-0.16318172482416632,
0.6300587476236692,
0.4298575209406055
],
[
0.0805323446358697,
-0.6694550360173582,
0.9209581658200187
],
[
0.29444790281853506,
-0.01908211373683264,
-0.43764354579595693
],
[
-0.10092431449512365,
0.31572796952567317,
-0.5200526888486443
],
[
0.2524992032692572,
0.10183192518976306,
-0.8757554239140403
],
[
0.20078794300883876,
0.6807166938003422,
0.9263396511140823
],
[
-0.09971315507318008,
0.0405051085304271,
-0.4868010939776694
],
[
0.14085051223847783,
0.22328697467662256,
0.07228709392021088
],
[
-0.2403581214591691,
1.7359995078628385,
-1.9329722770105031
],
[
0.7025461837039009,
0.2144662823022029,
1.6494534292980345
],
[
1.4342417180497804,
1.720332057123554,
-0.6556825966185297
],
[
-0.10499793841554537,
-2.2422103747464135,
2.0735760474977867
],
[
-0.26396207049434,
0.5566346468991847,
-1.1645560194816011
],
[
-0.7359018524242372,
0.21042257961347258,
-1.1866196755462228
],
[
0.8152147984584222,
-1.292614554710443,
-2.8163467739798778
],
[
-0.22829813052337514,
-0.09915419177390143,
0.37416413501899554
],
[
0.3779697687773116,
-1.557898796732712,
1.9736608157004296
],
[
-0.5526017852364296,
0.10440688567938029,
-0.9101084670240903
],
[
0.5300784696704615,
0.020443443050583966,
0.6801399512184643
],
[
-1.1842563318836405,
1.6737373274823668,
0.8444118496146916
],
[
-0.8965398389135947,
-1.0529064611687438,
1.5404057172192125
]
] | null | [] | null | null | null | -50,081.781231 | null | 1.623137 | 3.973534 | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} | MD_8281391655852507181021651 | 2024-08-16T14:33:17 | 3241987802013279283395506842912302950920942018670933816599904577362396713069674482342652408869651350743313603916486180095900377049658763067958915419553527 | PO_3241987802013279283395506 | null | null | null | [
"md22_AT-AT_2150"
] | [
"DS_eqt5dbhsmm68_0"
] | 2023-12-02T04:20:44 | 10009576188728265555246711764156623063795703961712828010967008738410618725906067196798813429858334043927121139489158664732017169079207890500159806665382180 | CO_1000957618872826555524671 | MD22_AT_AT | [
"Stefan Chmiela",
"Valentin Vassilev-Galindo",
"Oliver T. Unke",
"Adil Kabylda",
"Huziel E. Sauceda",
"Alexandre Tkatchenko",
"Klaus-Robert Müller"
] | Dataset containing MD trajectories of AT-AT DNA base pairs from the MD22 benchmark set. {DESC} | [
"C",
"H",
"N",
"O"
] | 4 | 19,999 | 20,001 | 1,200,060 | 0 | 19,999 | 0 | 19,999 | 0 | 19,999 | -50,081.058815 | 0.225768 | 0 | 2023-12-01T23:24:59 | [
[
0,
0,
0
]
] | [
0
] | 2023 | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | CC0-1.0 | {'source-publication': 'https://doi.org/10.1126/sciadv.adf0873', 'source-data': 'http://sgdml.org/', 'other': None} | 10.60732/3e801453 | 10775358422582224270499042887942434282022649429522670162902419769876441891219243980389007507223712799641938009572539669549945113269428991556737039047300460 | DS_eqt5dbhsmm68_0 | MD22_AT_AT__Chmiela-Vassilev-Galindo-Unke-Kabylda-Sauceda-Tkatchenko-Müller__DS_eqt5dbhsmm68_0 |
C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | 4 | 60 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.03811,
-1.54709,
-4.38777
],
[
-0.484698,
-1.89328,
-3.20907
],
[
0.235739,
-1.10004,
-2.44773
],
[
0.599975,
0.107513,
-2.97865
],
[
0.0709497,
0.600425,
-4.14819
],
[
-0.680804,
-0.382962,
-4.92183
],
[
1.25172,
1.13677,
-2.37625
],
[
1.08211,
2.23397,
-3.25818
],
[
0.288076,
2.00732,
-4.2666
],
[
-1.13545,
-0.162993,
-6.18522
],
[
-0.877441,
-2.83776,
-2.77694
],
[
1.81273,
1.05593,
-1.53324
],
[
1.4376,
3.174,
-3.00399
],
[
-0.752162,
0.715121,
-6.61761
],
[
-1.97823,
-0.693434,
-6.48005
],
[
-2.3245,
-3.69342,
-5.54321
],
[
-1.93866,
-4.83132,
-4.92011
],
[
-2.26052,
-6.01132,
-5.65963
],
[
-2.72768,
-6.05876,
-6.90893
],
[
-2.87196,
-4.86063,
-7.61863
],
[
-2.82304,
-3.54105,
-6.88335
],
[
-3.01474,
-2.43756,
-7.30112
],
[
-1.46969,
-5.00377,
-3.77218
],
[
-3.31403,
-4.74189,
-9.02912
],
[
-2.16295,
-2.78717,
-5.16087
],
[
-2.12975,
-6.85394,
-5.13323
],
[
-2.80922,
-7.07257,
-7.34954
],
[
-3.95023,
-3.88626,
-9.20638
],
[
-3.84364,
-5.60302,
-9.45435
],
[
-2.41852,
-4.54034,
-9.69224
],
[
-4.67847,
3.52913,
-5.98982
],
[
-5.8202,
2.83517,
-5.74071
],
[
-6.4964,
2.17448,
-6.61043
],
[
-5.87128,
2.00581,
-7.71148
],
[
-4.67001,
2.58487,
-8.16795
],
[
-4.06405,
3.34677,
-7.1719
],
[
-6.36272,
1.23247,
-8.81032
],
[
-5.48108,
1.56221,
-9.84989
],
[
-4.55566,
2.43137,
-9.5347
],
[
-2.89181,
4.01106,
-7.36563
],
[
-6.19348,
3.14474,
-4.72999
],
[
-7.28416,
0.75724,
-8.80148
],
[
-5.72887,
1.40049,
-10.9553
],
[
-2.40376,
3.82868,
-8.25785
],
[
-2.37284,
4.34445,
-6.52624
],
[
-3.22405,
4.49921,
-3.6949
],
[
-4.04033,
4.6818,
-2.57968
],
[
-3.6063,
5.67094,
-1.68154
],
[
-2.39649,
6.34976,
-1.84251
],
[
-1.59058,
6.05533,
-2.85295
],
[
-2.06383,
5.19122,
-3.90871
],
[
-1.49985,
5.14208,
-5.00736
],
[
-5.11745,
4.06046,
-2.4671
],
[
-0.174382,
6.69223,
-3.01393
],
[
-3.7063,
4.10738,
-4.45266
],
[
-4.43036,
6.05641,
-1.11708
],
[
-2.16466,
7.13147,
-1.19464
],
[
-0.0328389,
7.68481,
-2.50722
],
[
0.0989279,
6.86074,
-3.93193
],
[
0.628485,
6.03428,
-2.62697
]
] | [
false,
false,
false
] | [
0,
0,
0
] | 0 | 9847742446060288367421826639538980374658588874061885884910591328747142325461652032374004499279018564813494316003296073699836357716308523273480571196507382 | 1 | FHI-aims | DFT-PBE+MBE | null | [
[
0.7223505699553019,
-0.42548555198534765,
0.198685217610699
],
[
-1.4851685216706374,
0.449707439501102,
0.5211107729838187
],
[
1.9768480773371235,
0.29585289978491425,
0.7296964491560624
],
[
-1.391671177250568,
-1.8153861728736542,
0.6473957163631264
],
[
-1.0419223336507235,
0.12646056800010497,
-1.5224746602563173
],
[
-0.39452444908240214,
1.3193528611755487,
-0.32990889878324514
],
[
0.30353788627817735,
0.8547325063430327,
-0.7104861511280994
],
[
-0.7480004374125028,
-1.524040104407129,
1.0402398064193805
],
[
0.5397486648402937,
-1.97293663516529,
-0.6446854598693392
],
[
0.6695244185835991,
1.4455424035262752,
0.004282955459181061
],
[
0.5319171076758465,
0.3320610592598316,
-0.21905940818735375
],
[
-0.07380310299257563,
0.19902085577488962,
-0.07862866047463364
],
[
0.815275508203883,
1.7604395168212128,
0.504602058628863
],
[
-1.2227766653785377,
-1.1813162456391806,
0.23618909651016606
],
[
0.7704456975914498,
0.45573071353289435,
-0.32985165816609635
],
[
-0.9524188231998991,
-0.9434728085652068,
-1.7031251806957988
],
[
-0.2004518712036092,
-1.8357239376030325,
1.5543342673920835
],
[
0.40508360838219654,
0.6434756013705127,
1.2541636037817872
],
[
0.2055280732062126,
1.6456503973859524,
-2.009587975782071
],
[
-1.2451785614535842,
0.054535564347464045,
0.7436423449704931
],
[
1.792325142419319,
-4.131003302702992,
1.2679663980533458
],
[
-0.7495702179737042,
2.067600473980285,
-1.0440385019210725
],
[
-0.42558442214224096,
0.9132176732737628,
-1.5263427383242505
],
[
1.0212896930148212,
-0.26062693726334535,
-1.2718778402251794
],
[
0.9241931279710031,
1.284930435499258,
1.4237302592642767
],
[
0.18252558429214294,
-0.3859687113828151,
0.36414789430003647
],
[
-0.17484666877342595,
0.6474867809813176,
0.055703359665507025
],
[
-0.3525085351720783,
0.5175115523600696,
0.2379756975908705
],
[
0.15653053856789334,
-0.24757651019446184,
0.21667915252425016
],
[
-0.6111953624269112,
-0.2505391457729504,
0.38397959993689484
],
[
0.22431947399049568,
-1.1050127684156965,
0.4750580946413888
],
[
1.1528433750180511,
3.4622551015792133,
2.180286434376366
],
[
-2.3283228122722113,
-1.8554589412881928,
1.6973664276978002
],
[
0.27676315396579515,
-1.61111088862913,
-3.743271840496618
],
[
-1.8676355816634793,
-0.13940431937339304,
0.08961842532616099
],
[
1.4604770009096395,
1.4574328408158177,
-0.08924332582742084
],
[
0.8129295101828609,
1.153129578103795,
0.4644945989312042
],
[
-1.7613198081303947,
0.24642822872317413,
-1.9717571315391935
],
[
1.2321346390002856,
-0.7442104147315908,
0.40366169941529606
],
[
0.30356737386882976,
-0.32927881835356954,
-0.40819845196537613
],
[
-0.2575125273212048,
-0.8484403748670567,
-0.7044672135066972
],
[
0.9424103880196423,
0.3826322772287034,
-0.2609092375797382
],
[
0.2849173400632627,
-0.3301023026866418,
1.6663654298192658
],
[
-0.2449347689848377,
0.22516247217032323,
0.8528505042337471
],
[
-0.08684052083028898,
0.03185917349472683,
-0.5246536202724973
],
[
0.5715649078721591,
1.2936726388456175,
3.268595349969555
],
[
-1.4245541772383878,
-0.7100178188059731,
-0.38296401262354296
],
[
-1.5075790905664637,
0.5059029817458808,
0.6991724564204347
],
[
-1.7808163092441016,
-1.1579603392783209,
-0.29637413631379944
],
[
2.6728592905832045,
0.6726379612436617,
-0.7593228049409475
],
[
0.501540552893481,
0.07955578501602832,
-1.018635809856105
],
[
0.1861703372249878,
-0.23524159083993812,
-0.3839544487566325
],
[
1.4429709121649699,
1.1396433417907104,
0.21502437831940355
],
[
-1.718783958614303,
-0.6572480407693411,
5.5170414828568735
],
[
-1.1208840304433136,
-1.3830807482678606,
-2.3698526145778094
],
[
1.7921213311309863,
-0.690425916663685,
-0.7340285231357315
],
[
0.17158395359594528,
1.172652097679842,
1.4727663879550676
],
[
-0.4938737793238561,
-0.7387855653336265,
0.06818311512705875
],
[
0.988519439697143,
0.7331438954161595,
-5.63147935305054
],
[
-0.3721411995720329,
-0.05955582665603573,
0.21417964557542
]
] | null | [] | null | null | null | -50,081.171139 | null | 1.872127 | 5.815835 | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} | MD_8281391655852507181021651 | 2024-08-16T14:15:52 | 3516803422690117607581627525023005780219914657042100761333723223226734753542740666854986731447143777072703674065268227324851441664474909929030488694775509 | PO_3516803422690117607581627 | null | null | null | [
"md22_AT-AT_2540"
] | [
"DS_eqt5dbhsmm68_0"
] | 2023-12-02T04:20:42 | 10010058687939937089139343939981240130101082654803489818511009254668317596202495844860077916073402245303114849713774786474813327791137439216989020931279245 | CO_1001005868793993708913934 | MD22_AT_AT | [
"Stefan Chmiela",
"Valentin Vassilev-Galindo",
"Oliver T. Unke",
"Adil Kabylda",
"Huziel E. Sauceda",
"Alexandre Tkatchenko",
"Klaus-Robert Müller"
] | Dataset containing MD trajectories of AT-AT DNA base pairs from the MD22 benchmark set. {DESC} | [
"C",
"H",
"N",
"O"
] | 4 | 19,999 | 20,001 | 1,200,060 | 0 | 19,999 | 0 | 19,999 | 0 | 19,999 | -50,081.058815 | 0.225768 | 0 | 2023-12-01T23:24:59 | [
[
0,
0,
0
]
] | [
0
] | 2023 | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | CC0-1.0 | {'source-publication': 'https://doi.org/10.1126/sciadv.adf0873', 'source-data': 'http://sgdml.org/', 'other': None} | 10.60732/3e801453 | 10775358422582224270499042887942434282022649429522670162902419769876441891219243980389007507223712799641938009572539669549945113269428991556737039047300460 | DS_eqt5dbhsmm68_0 | MD22_AT_AT__Chmiela-Vassilev-Galindo-Unke-Kabylda-Sauceda-Tkatchenko-Müller__DS_eqt5dbhsmm68_0 |
C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | 4 | 60 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.16135,
-2.80424,
-4.14056
],
[
0.0703845,
-2.92416,
-3.5533
],
[
0.712801,
-3.92115,
-3.02012
],
[
-0.00762843,
-5.03481,
-3.23749
],
[
-1.27764,
-5.13219,
-3.73408
],
[
-1.85918,
-3.95085,
-4.22948
],
[
0.341146,
-6.30404,
-2.86146
],
[
-0.66383,
-7.12413,
-3.21915
],
[
-1.69563,
-6.49644,
-3.81593
],
[
-3.0711,
-3.86864,
-4.75524
],
[
0.511015,
-1.97664,
-3.37623
],
[
1.23805,
-6.51663,
-2.36008
],
[
-0.525374,
-8.24071,
-3.18005
],
[
-3.42178,
-4.7081,
-5.17181
],
[
-3.16289,
-2.97978,
-5.18344
],
[
-1.18354,
-0.629571,
-6.12113
],
[
-0.283802,
0.332803,
-6.48183
],
[
-0.800386,
1.26245,
-7.31909
],
[
-2.17926,
1.55843,
-7.53149
],
[
-3.0236,
0.549777,
-7.22299
],
[
-2.49535,
-0.681733,
-6.5899
],
[
-3.2749,
-1.65273,
-6.42658
],
[
0.826887,
0.344831,
-5.97952
],
[
-4.48326,
0.550428,
-7.52564
],
[
-0.895078,
-1.34966,
-5.47061
],
[
-0.19397,
2.03811,
-7.44792
],
[
-2.45232,
2.41995,
-8.09045
],
[
-4.57447,
1.56539,
-7.84887
],
[
-5.0816,
0.208899,
-6.64056
],
[
-4.72204,
-0.0251686,
-8.3931
],
[
-3.90611,
4.91182,
-5.90368
],
[
-3.25439,
6.09386,
-6.29176
],
[
-3.68521,
6.99095,
-7.15662
],
[
-4.893,
6.74682,
-7.69705
],
[
-5.77113,
5.71699,
-7.19668
],
[
-5.11586,
4.74188,
-6.35689
],
[
-5.67933,
7.52968,
-8.45726
],
[
-6.95582,
6.98678,
-8.44775
],
[
-7.00715,
5.91467,
-7.70991
],
[
-5.84603,
3.68428,
-5.87211
],
[
-2.31743,
6.22959,
-5.76132
],
[
-5.37854,
8.40816,
-8.84943
],
[
-7.77943,
7.57275,
-8.88311
],
[
-6.87965,
3.81093,
-5.73852
],
[
-5.24259,
3.2027,
-5.17977
],
[
-2.47145,
3.06985,
-4.24306
],
[
-1.12335,
3.32694,
-3.9915
],
[
-0.531004,
2.52345,
-3.04
],
[
-1.2555,
1.4494,
-2.46568
],
[
-2.59427,
1.25797,
-2.75034
],
[
-3.26326,
2.13113,
-3.69391
],
[
-4.47462,
2.03779,
-4.00695
],
[
-0.567416,
4.28787,
-4.5246
],
[
-3.43249,
0.182402,
-2.18159
],
[
-2.98921,
3.6269,
-4.9796
],
[
0.46487,
2.73941,
-2.71918
],
[
-0.713181,
0.86425,
-1.67526
],
[
-4.10792,
-0.37333,
-2.86144
],
[
-4.12921,
0.488413,
-1.32586
],
[
-2.71192,
-0.692879,
-1.96224
]
] | [
false,
false,
false
] | [
0,
0,
0
] | 0 | 5994027465259190501039387334544039170082779938562989923785113510725067954181660883185223932327480511107497100267749775958861456353583786540800910991853110 | 1 | FHI-aims | DFT-PBE+MBE | null | [
[
1.4316875723300355,
-0.6097209828942909,
0.6133288763388204
],
[
-1.2257384336749482,
2.017332804738717,
0.061105226088403915
],
[
0.20655840431489073,
-1.2339299129017702,
-0.18664690872685533
],
[
0.7748167992646295,
-0.22604146255638827,
1.3026576811738204
],
[
-1.000444568269806,
-1.60234700323082,
-1.1556793874131497
],
[
0.3369989297709921,
-0.1326824496277621,
0.29275106543290486
],
[
2.1138569636110476,
0.22044228946074365,
0.9120815337515673
],
[
-1.3307966481949154,
-1.6021648739944379,
-1.186324799639699
],
[
1.3041363971168305,
0.653431999626089,
1.0731271428175904
],
[
-0.07287597845118095,
-0.973099164350092,
0.6846845093072464
],
[
0.7552639248158519,
1.1937357249963103,
-0.14813958446312858
],
[
-1.192543212139044,
0.06065423940783775,
-0.7172943154404926
],
[
-0.38899379127092043,
1.1698247581055232,
0.136987637863013
],
[
-0.5685164113679474,
-0.32654818073094916,
-0.24692388043075794
],
[
-0.9289371609377279,
1.2477630620460596,
-1.333689033925085
],
[
-1.6762134178150907,
-0.3555049947516093,
-0.9437156475470501
],
[
-0.18116872148109342,
-0.6627769640166669,
1.443911913219613
],
[
-1.2116754547799857,
2.093115912715394,
-0.9651635333362835
],
[
1.4090818649666563,
-2.8396679890576166,
0.5908445884663628
],
[
-0.08080293664420939,
-0.980115476361208,
0.189253958653359
],
[
-1.1444567573236761,
-0.14950772194119227,
0.1950803596534427
],
[
1.222581526910985,
0.8050242340417827,
0.07490671943684572
],
[
0.9577135802861615,
0.39270315671857714,
-0.31470544395569716
],
[
0.7123811624685554,
0.32111769399947787,
1.0269487085738487
],
[
0.0736400539619094,
-0.7045365960729381,
0.5082533161772929
],
[
0.8651485640999552,
0.7657537015494056,
-0.17484103143991883
],
[
0.03576393759455965,
0.9299518809690017,
-0.27838453781063827
],
[
-1.326664049093189,
1.0738079592488297,
0.11271111157634389
],
[
0.2441212583956626,
0.5884812448037804,
-0.7568293689666634
],
[
-0.17440262034948384,
-0.9705233365783967,
-0.6176392682665393
],
[
2.2815112621115214,
1.8670284842088707,
-0.558768160811094
],
[
-0.8430415439314327,
-1.668785146816919,
0.16131793563851882
],
[
0.7397959489545104,
0.5613526614035693,
-0.4185026303342351
],
[
-0.4498765595063143,
-1.611917460961681,
2.4486495277755775
],
[
2.471424355144169,
0.8476121204825553,
-0.996710918923965
],
[
-4.085180454111236,
-0.15533672478751,
-0.1656573815158512
],
[
-0.09145055871596106,
0.5227152448281408,
-0.5578748602707417
],
[
0.2832903188849124,
1.1246480346618852,
-0.10157130692532051
],
[
-1.4677361519025989,
-1.109062975720012,
0.37084331194228815
],
[
0.09168385759494624,
0.5064146781719078,
-0.09801284855923782
],
[
0.28710245725881356,
0.2366157992925479,
-0.15181729411493786
],
[
-0.046514072407932316,
0.25134311625926736,
-0.22075494464986692
],
[
0.21376508474213032,
-0.6381851806946405,
0.019443163265908982
],
[
1.498901933375955,
-0.32089480250542884,
-0.2624148392671668
],
[
-1.0175213523858597,
-0.5994783815529708,
0.33864676571921465
],
[
0.42198346695433575,
0.5181793595601387,
-1.001762837028384
],
[
-0.24025968494331476,
1.5128998661150665,
-0.3850086301224559
],
[
0.5543363493924534,
-1.1887922171516427,
1.1034646699064454
],
[
-0.17015076996203068,
0.5694183847290797,
0.31997461622065826
],
[
0.44479428652916475,
-0.13120286640267384,
0.09758918126412902
],
[
-0.7873793801646313,
-0.7441670506276903,
0.3160263145605093
],
[
0.7891312899622153,
0.0454165269382083,
0.2369783232011569
],
[
0.24941948461023708,
-0.4617583239750769,
0.05425629951834422
],
[
0.32015457725184565,
-2.4115558732990103,
1.1184252857521502
],
[
0.6348808359774152,
0.5805716322523122,
0.32557552388045885
],
[
-1.877617998381396,
-0.35440137830733914,
-0.8485487851268082
],
[
-0.4595684367280969,
0.418784930650628,
-0.8960628337706881
],
[
0.112061950940952,
0.8674121703235662,
-0.44084815307421077
],
[
1.1702063622198484,
-0.33492395739934877,
-0.6920390613287871
],
[
-0.9676569693105675,
1.1360831488604717,
0.6925073936509135
]
] | null | [] | null | null | null | -50,082.019671 | null | 1.491816 | 4.091488 | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} | MD_8281391655852507181021651 | 2024-08-16T14:34:52 | 11298782451827247301893832644687731662015175038106663605085085419535748403741565167410873319282747242579678224333923048491568063205218269728337976879920323 | PO_1129878245182724730189383 | null | null | null | [
"md22_AT-AT_7243"
] | [
"DS_eqt5dbhsmm68_0"
] | 2023-12-02T04:20:44 | 10010409616168476005891865435178481536133072972920370010811243854923872525764425993647086099791408545804001538515371636925067458832858227392971436872502541 | CO_1001040961616847600589186 | MD22_AT_AT | [
"Stefan Chmiela",
"Valentin Vassilev-Galindo",
"Oliver T. Unke",
"Adil Kabylda",
"Huziel E. Sauceda",
"Alexandre Tkatchenko",
"Klaus-Robert Müller"
] | Dataset containing MD trajectories of AT-AT DNA base pairs from the MD22 benchmark set. {DESC} | [
"C",
"H",
"N",
"O"
] | 4 | 19,999 | 20,001 | 1,200,060 | 0 | 19,999 | 0 | 19,999 | 0 | 19,999 | -50,081.058815 | 0.225768 | 0 | 2023-12-01T23:24:59 | [
[
0,
0,
0
]
] | [
0
] | 2023 | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | CC0-1.0 | {'source-publication': 'https://doi.org/10.1126/sciadv.adf0873', 'source-data': 'http://sgdml.org/', 'other': None} | 10.60732/3e801453 | 10775358422582224270499042887942434282022649429522670162902419769876441891219243980389007507223712799641938009572539669549945113269428991556737039047300460 | DS_eqt5dbhsmm68_0 | MD22_AT_AT__Chmiela-Vassilev-Galindo-Unke-Kabylda-Sauceda-Tkatchenko-Müller__DS_eqt5dbhsmm68_0 |
C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | 4 | 60 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-5.65832,
-3.22161,
-6.98354
],
[
-6.33446,
-3.2221,
-5.77076
],
[
-7.5883,
-3.58352,
-5.55342
],
[
-8.15668,
-4.11024,
-6.59678
],
[
-7.56866,
-4.3258,
-7.87551
],
[
-6.3059,
-3.77984,
-8.02673
],
[
-9.42396,
-4.49571,
-6.68998
],
[
-9.56312,
-5.07063,
-8.00928
],
[
-8.44771,
-4.91893,
-8.7353
],
[
-5.69024,
-3.64818,
-9.29058
],
[
-5.6624,
-2.85144,
-4.93565
],
[
-9.95612,
-4.67138,
-5.8282
],
[
-10.4996,
-5.34611,
-8.42043
],
[
-6.09203,
-4.17889,
-10.0989
],
[
-4.74429,
-3.27148,
-9.50358
],
[
-3.28889,
-1.89372,
-7.46937
],
[
-2.66752,
-1.49853,
-6.23855
],
[
-1.63695,
-0.539585,
-6.38587
],
[
-1.15009,
-0.161783,
-7.69011
],
[
-1.85713,
-0.638822,
-8.80436
],
[
-2.94875,
-1.55604,
-8.7461
],
[
-3.5159,
-1.96983,
-9.79762
],
[
-2.9501,
-1.95233,
-5.138
],
[
-1.31316,
-0.220733,
-10.131
],
[
-4.05659,
-2.64649,
-7.39029
],
[
-1.19941,
-0.167292,
-5.56624
],
[
-0.388383,
0.642462,
-7.67452
],
[
-1.0607,
0.870074,
-10.202
],
[
-1.8578,
-0.512324,
-11.065
],
[
-0.398365,
-0.713367,
-10.2966
],
[
0.137801,
4.96221,
-3.61438
],
[
-0.0372721,
5.00338,
-4.97539
],
[
-0.0748167,
6.07797,
-5.79294
],
[
0.169066,
7.22267,
-5.05192
],
[
0.535701,
7.26893,
-3.76532
],
[
0.350126,
6.13282,
-2.92423
],
[
0.147567,
8.48269,
-5.51551
],
[
0.391753,
9.30753,
-4.39675
],
[
0.744624,
8.66549,
-3.35774
],
[
0.2909,
6.30549,
-1.6163
],
[
-0.259544,
4.07215,
-5.45828
],
[
-0.394303,
8.59806,
-6.38724
],
[
0.520923,
10.3685,
-4.54886
],
[
0.994273,
7.02414,
-1.34066
],
[
0.115931,
5.54958,
-0.946235
],
[
-0.201307,
2.5246,
-2.50222
],
[
-0.545916,
1.44347,
-3.30572
],
[
-0.936497,
0.342305,
-2.52994
],
[
-1.00287,
0.401115,
-1.13319
],
[
-0.786787,
1.52771,
-0.396869
],
[
-0.197362,
2.66774,
-1.14594
],
[
0.306524,
3.59703,
-0.486022
],
[
-0.498364,
1.37557,
-4.54731
],
[
-0.70303,
1.59315,
1.10316
],
[
0.0873816,
3.51054,
-2.95231
],
[
-1.33884,
-0.388351,
-3.1513
],
[
-1.5147,
-0.40468,
-0.648982
],
[
0.162626,
2.23492,
1.16792
],
[
-0.425117,
0.598194,
1.6
],
[
-1.59944,
2.17791,
1.53413
]
] | [
false,
false,
false
] | [
0,
0,
0
] | 0 | 1932982140966942762504300468197406269163160088546779444533437157827792741452808868158009518178390973432917183095531150764102105624960747134132346404277809 | 1 | FHI-aims | DFT-PBE+MBE | null | [
[
-1.3083036875016778,
-0.7711655417161996,
1.4053135243376946
],
[
2.208698595252035,
0.732818664636905,
-0.5347054195566547
],
[
1.0372650288917997,
0.6604309659956447,
2.010316492727601
],
[
0.9844952508551679,
0.009593874346967244,
-1.8912343270061822
],
[
-0.658986941335755,
-0.03645095509265675,
1.0299538409741598
],
[
2.4865107268911855,
1.0422302187884178,
-3.028570698469381
],
[
-1.7337532472807877,
-1.7491561769862787,
-1.1033345775947436
],
[
1.648325962596619,
1.3032344237556983,
0.7669809056897924
],
[
-1.384637519597892,
-0.21278418871189891,
0.6290483640027854
],
[
-1.345670535832819,
-1.4970112584458892,
0.08166458138871417
],
[
-1.057581111569228,
-0.3161776552831223,
-0.6914796643884694
],
[
-0.17598410921873847,
0.07751203479919336,
-0.6914363002845689
],
[
-0.8549233084001954,
-0.5044069201613103,
-0.12014848903633464
],
[
0.15212257740639806,
0.6125136311854892,
1.2340079682887912
],
[
-0.38065487409083637,
0.34756112455805965,
0.686249953458058
],
[
-0.3756979233739596,
-1.192690650092306,
1.4406379233751179
],
[
0.7839449431357043,
0.4323583288125527,
-1.0438823911470305
],
[
-0.40318859704174065,
-0.7403683551259982,
-3.180839412905924
],
[
-2.8101543799428734,
-0.8857681955046874,
1.2671468164896247
],
[
2.5003135211627443,
1.8810784538726633,
0.2440410348034465
],
[
0.1447437414866731,
0.34138434159845915,
-0.8989205282177373
],
[
0.34679314627798014,
-0.11830161185120837,
1.441795744949264
],
[
-0.3814506053974122,
-0.02296476214367616,
-0.02003816213552902
],
[
-0.6073619756420988,
1.106079525371651,
-1.3198905760639161
],
[
0.21966910748819607,
0.9812646251145737,
0.685295943172245
],
[
0.38690927879641895,
0.5062715766290358,
0.756655912551061
],
[
-0.29108241471481,
-0.6822734651303736,
-0.2085015498106763
],
[
-0.3839123855758489,
-0.5943744265238711,
0.157163220843803
],
[
-0.37803351401004553,
0.28043435900201935,
1.0133670712321827
],
[
1.710310612712127,
-0.7885285289179972,
-0.10779882588648469
],
[
-0.24474570149183114,
0.5837892487617362,
-0.021054833551478434
],
[
-0.11873438560813629,
1.4705244637834065,
0.26414636793591756
],
[
-0.004087973102402434,
0.15658431005673007,
1.557673303392429
],
[
0.15511426693449998,
-2.4051813500256225,
-2.1857286294158906
],
[
0.7407109315468129,
1.6343844031925785,
3.508446545054126
],
[
-0.02141939557297072,
-0.31765897307236657,
-2.860556477906532
],
[
-1.1137202804789357,
0.8475297286851442,
-0.9210665760797703
],
[
0.41041392403365745,
0.7947295957757818,
-2.471758258744204
],
[
-0.43670688115170414,
-2.864524293413437,
1.1162180528636099
],
[
1.2168357831441563,
0.6528292385818708,
1.5604529424524571
],
[
0.09675051949469156,
-0.7881035606997712,
-0.08349021016292915
],
[
0.534714092377435,
0.7562049258704949,
0.4876250119517807
],
[
-0.23179848099023098,
0.3528129511814605,
0.06417540464456592
],
[
-1.127696531166097,
-0.39609986697711064,
0.2514927224177244
],
[
0.383264092222535,
-0.3919130627455084,
-0.41525899536247074
],
[
0.831498019473095,
1.872665817715948,
-1.6184480950091105
],
[
0.055922782031244025,
-0.4057531501464217,
0.9126365942814948
],
[
-0.04864888724295851,
0.4067531263823693,
-0.5931992593081651
],
[
-1.3158013410660903,
0.5279319465273822,
-0.5493494774438851
],
[
0.8257652849374364,
-0.6199158837213204,
-0.9744607972125706
],
[
-0.4659169415391438,
-1.6590802603639663,
2.235168044272957
],
[
-0.17235930377368786,
0.5947386849966361,
-1.2871159863358477
],
[
-0.0044819403227497135,
0.46195779885301963,
0.9445352291107713
],
[
-0.674268451550324,
-0.32856244335713175,
0.02770203031019256
],
[
-0.41057176937185563,
-0.8404873982116879,
-0.3013839912374349
],
[
0.24313862780127513,
0.07107810270346235,
1.1504756949450785
],
[
0.10134928271334946,
-0.994594750653616,
0.08803173276443828
],
[
0.4358612811256426,
0.5054736771172649,
0.8812366466470754
],
[
-0.9050261940469407,
1.2103398403798475,
-0.5422160823522375
],
[
1.1859041678318634,
-1.0908023515674723,
-0.23378152146160516
]
] | null | [] | null | null | null | -50,081.54309 | null | 1.675671 | 4.054777 | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} | MD_8281391655852507181021651 | 2024-08-16T15:25:36 | 1998339151448301236859834368107032919728453707545520623510564615372823858073278292148578026235458129419568345918267274104134449755972980024200498876921448 | PO_1998339151448301236859834 | null | null | null | [
"md22_AT-AT_13895"
] | [
"DS_eqt5dbhsmm68_0"
] | 2023-12-02T04:20:43 | 10012315591932053062398168452473935121705884795338330184851346871244267253722635200136168249156715301646542019493908765375433777325525485491168504287377863 | CO_1001231559193205306239816 | MD22_AT_AT | [
"Stefan Chmiela",
"Valentin Vassilev-Galindo",
"Oliver T. Unke",
"Adil Kabylda",
"Huziel E. Sauceda",
"Alexandre Tkatchenko",
"Klaus-Robert Müller"
] | Dataset containing MD trajectories of AT-AT DNA base pairs from the MD22 benchmark set. {DESC} | [
"C",
"H",
"N",
"O"
] | 4 | 19,999 | 20,001 | 1,200,060 | 0 | 19,999 | 0 | 19,999 | 0 | 19,999 | -50,081.058815 | 0.225768 | 0 | 2023-12-01T23:24:59 | [
[
0,
0,
0
]
] | [
0
] | 2023 | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | CC0-1.0 | {'source-publication': 'https://doi.org/10.1126/sciadv.adf0873', 'source-data': 'http://sgdml.org/', 'other': None} | 10.60732/3e801453 | 10775358422582224270499042887942434282022649429522670162902419769876441891219243980389007507223712799641938009572539669549945113269428991556737039047300460 | DS_eqt5dbhsmm68_0 | MD22_AT_AT__Chmiela-Vassilev-Galindo-Unke-Kabylda-Sauceda-Tkatchenko-Müller__DS_eqt5dbhsmm68_0 |
C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | 4 | 60 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.88659,
-1.40581,
-4.96848
],
[
0.257345,
-0.951351,
-4.36979
],
[
0.839974,
0.263885,
-4.46768
],
[
0.0161621,
1.06728,
-5.21592
],
[
-1.2311,
0.774337,
-5.77904
],
[
-1.68647,
-0.573159,
-5.59741
],
[
0.2627,
2.37388,
-5.62722
],
[
-0.871934,
2.86595,
-6.28974
],
[
-1.72284,
1.86788,
-6.46865
],
[
-2.93291,
-0.928655,
-6.03791
],
[
0.963775,
-1.682,
-3.94343
],
[
0.948193,
3.00434,
-5.29742
],
[
-0.919442,
3.80362,
-6.90038
],
[
-3.56058,
-0.300003,
-6.57137
],
[
-3.21623,
-1.84225,
-5.85057
],
[
-1.73717,
-4.49681,
-4.92964
],
[
-0.55424,
-5.1485,
-4.72511
],
[
-0.640343,
-6.46887,
-4.40912
],
[
-1.77174,
-7.2933,
-4.51163
],
[
-2.92372,
-6.76005,
-4.87722
],
[
-2.90844,
-5.27235,
-5.15421
],
[
-3.94619,
-4.65087,
-5.47683
],
[
0.566289,
-4.66629,
-4.56925
],
[
-4.19934,
-7.39023,
-4.85137
],
[
-1.63139,
-3.4011,
-4.95305
],
[
0.245274,
-6.89691,
-4.28965
],
[
-1.43099,
-8.33179,
-4.27186
],
[
-4.85763,
-6.95329,
-4.11512
],
[
-4.10323,
-8.48714,
-4.88162
],
[
-4.78199,
-7.21942,
-5.79816
],
[
-4.91922,
3.76445,
-5.8379
],
[
-5.13357,
2.43728,
-6.10016
],
[
-4.8044,
1.82407,
-7.24681
],
[
-4.18207,
2.61633,
-8.11616
],
[
-3.90899,
4.05372,
-7.95013
],
[
-4.52878,
4.58313,
-6.81939
],
[
-3.41422,
2.18545,
-9.21797
],
[
-2.66677,
3.2726,
-9.53814
],
[
-2.95623,
4.37599,
-8.87642
],
[
-4.78699,
5.93865,
-6.62077
],
[
-5.5816,
1.71659,
-5.33628
],
[
-3.30121,
1.16925,
-9.45607
],
[
-1.79171,
3.10824,
-10.0405
],
[
-4.14444,
6.60562,
-7.01858
],
[
-4.93893,
6.07481,
-5.5571
],
[
-4.24993,
4.59151,
-3.55071
],
[
-3.60873,
3.5381,
-2.91939
],
[
-2.58021,
3.83713,
-2.00474
],
[
-2.07102,
5.12293,
-1.78153
],
[
-2.64249,
6.16576,
-2.47851
],
[
-3.77517,
5.90427,
-3.38658
],
[
-4.25252,
6.89341,
-4.00757
],
[
-4.00665,
2.40383,
-3.18731
],
[
-2.28855,
7.60537,
-2.42484
],
[
-4.87456,
4.26668,
-4.39834
],
[
-2.20434,
3.00184,
-1.5994
],
[
-1.47979,
5.24832,
-0.93878
],
[
-1.5299,
7.87164,
-1.83061
],
[
-3.06764,
8.10885,
-2.03262
],
[
-2.10495,
7.88508,
-3.45274
]
] | [
false,
false,
false
] | [
0,
0,
0
] | 0 | 9024999142703856937260700487768257222997952553875418364888023306806799415677039127663896841852696943075358308432923666764515009580181784192464184410221145 | 1 | FHI-aims | DFT-PBE+MBE | null | [
[
0.6649581784428668,
-1.067684947778066,
1.3946112634950283
],
[
1.078504291701264,
-0.07862258950008756,
-1.0724723448486915
],
[
-1.7388051653852068,
0.15716712361315405,
-0.6320665056342667
],
[
0.8088272659538649,
0.6810722794523271,
0.07886889761024293
],
[
0.3370171426946304,
0.08641858809933621,
-0.1498984325173366
],
[
-1.4650432410503718,
2.118483913497241,
-0.9895775238323173
],
[
-1.1988656984877506,
0.47986283735357455,
-0.04100821886388179
],
[
0.562644911699807,
-1.678073737872426,
-0.8546284324936715
],
[
-0.8069496002549691,
0.071928906421992,
0.16528054745295503
],
[
1.0176471082871716,
1.5890775874372387,
-0.39646369180883667
],
[
-0.8151020517882807,
-0.2163231332312263,
0.15267243424385757
],
[
1.2023695180829184,
0.3755387771126444,
0.5985156984463778
],
[
0.16195668888897458,
-0.6331983087460722,
0.9186208406197768
],
[
0.6726162791917113,
-0.2364193599018782,
0.5599823557203105
],
[
-0.8454525881083058,
-1.8667552903542972,
0.2276689173757775
],
[
0.21977491590171352,
0.16994175498122982,
-0.41199454562083404
],
[
1.5258267054878332,
0.4339575969644066,
1.704612569459589
],
[
-1.9583142593300096,
-1.6390763992346227,
-0.625076212085491
],
[
3.2884214182729057,
-0.4492737984620961,
0.5341677046682873
],
[
0.60672452331476,
2.5804287031190905,
-0.29748859378404463
],
[
-1.700666436004635,
1.8258109034513572,
0.02498696040087252
],
[
0.9834588487719437,
-0.911335671164477,
0.24010357416927264
],
[
0.08944540255159762,
1.2333921980134028,
-0.7243453187347291
],
[
-2.0861299555770083,
-1.3100729429408218,
-2.1835907790935916
],
[
-0.4187818951633549,
-1.7750315377837624,
-0.17452837625079556
],
[
0.9700506678458803,
-0.3553527867469182,
0.1997367971302884
],
[
-1.1784715604233014,
0.5195670108849576,
-0.15707432443080677
],
[
-0.3001667608409453,
-0.23249490849887453,
0.7668768318404309
],
[
-0.1391016379281669,
0.08696020575705463,
0.8142217604790984
],
[
0.46116423575163873,
0.25270258091655096,
0.35574523188721857
],
[
-1.8281265465996488,
-2.0293012974152806,
-0.6249070920802787
],
[
0.16254860890721767,
-0.4860899226736997,
0.04920828418327617
],
[
-0.43108776056826525,
-0.14030802729868141,
0.02075765934744767
],
[
0.7381784678790183,
0.7659445036065682,
0.2870152954099734
],
[
-0.302999737748771,
-3.9901176655403554,
-1.2342464708602445
],
[
0.15412643264764445,
2.426538171196665,
-0.05437424988095384
],
[
-1.4433048157650046,
-0.5428578710899663,
1.6974184646224808
],
[
-1.2521038088465086,
0.4185824202854122,
1.037932836091869
],
[
0.5220387648072915,
0.931070674849637,
-0.16922277813855796
],
[
-0.10565317002548334,
-1.6076721151898128,
2.1383533459044926
],
[
0.677993428075385,
1.5051723827999808,
-0.5348398482787466
],
[
0.06999616831114254,
1.4715131653523403,
0.226387941746554
],
[
2.0581947998442462,
0.07106899624164321,
-1.9116024466082908
],
[
0.24658997683072334,
0.1693125418336322,
-0.2678830527690316
],
[
0.27043589756565956,
0.7397352392090497,
-1.7205315320014969
],
[
1.3552019658701693,
1.594667220430025,
1.5229950295031245
],
[
-0.9056853284262298,
-0.25910398993435657,
-0.585892407800915
],
[
-0.5662441323235562,
0.524705657197178,
-0.7291760799092551
],
[
-2.8792464066876886,
-0.09633205589205082,
-2.0860302181380366
],
[
0.2612301319486026,
-1.317917509336439,
0.5796262947872793
],
[
-0.2336692084325026,
0.586039845754177,
-0.8381067089075454
],
[
-0.2610610119433903,
-1.4144199861568192,
0.27453076989699254
],
[
0.808918330572056,
-0.30918042347772257,
0.7369599365594117
],
[
-0.14126984312319657,
-2.6383111090056017,
-2.555416287989228
],
[
0.5523112457402956,
0.34953072215722464,
0.21365060350783271
],
[
0.4339012236293358,
-0.3106084034191691,
0.4500239974595764
],
[
1.6309586389844315,
0.145614059051958,
1.3093357531745118
],
[
3.5527906777028724,
0.5014234698129495,
2.250159014991392
],
[
-3.1669759088889045,
2.07237052540935,
0.8381197181387156
],
[
0.022473880487521445,
0.6563504038185989,
-0.3467172590961541
]
] | null | [] | null | null | null | -50,080.629501 | null | 1.756332 | 4.235205 | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} | MD_8281391655852507181021651 | 2024-08-16T15:01:58 | 8701200070754871201742286913567364612642510633660695037404469047530611894842437386412057753261195100496275124710321207782264227532292787537864899983910483 | PO_8701200070754871201742286 | null | null | null | [
"md22_AT-AT_1854"
] | [
"DS_eqt5dbhsmm68_0"
] | 2023-12-02T04:20:44 | 1001400667276804325490515851405226667554324310442115161554802143860924160125620744815024963231375459600943237688589812722610704958217060530932366314189124 | CO_1001400667276804325490515 | MD22_AT_AT | [
"Stefan Chmiela",
"Valentin Vassilev-Galindo",
"Oliver T. Unke",
"Adil Kabylda",
"Huziel E. Sauceda",
"Alexandre Tkatchenko",
"Klaus-Robert Müller"
] | Dataset containing MD trajectories of AT-AT DNA base pairs from the MD22 benchmark set. {DESC} | [
"C",
"H",
"N",
"O"
] | 4 | 19,999 | 20,001 | 1,200,060 | 0 | 19,999 | 0 | 19,999 | 0 | 19,999 | -50,081.058815 | 0.225768 | 0 | 2023-12-01T23:24:59 | [
[
0,
0,
0
]
] | [
0
] | 2023 | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | CC0-1.0 | {'source-publication': 'https://doi.org/10.1126/sciadv.adf0873', 'source-data': 'http://sgdml.org/', 'other': None} | 10.60732/3e801453 | 10775358422582224270499042887942434282022649429522670162902419769876441891219243980389007507223712799641938009572539669549945113269428991556737039047300460 | DS_eqt5dbhsmm68_0 | MD22_AT_AT__Chmiela-Vassilev-Galindo-Unke-Kabylda-Sauceda-Tkatchenko-Müller__DS_eqt5dbhsmm68_0 |
C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | 4 | 60 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-5.62045,
-3.52045,
-7.06755
],
[
-5.40556,
-3.76988,
-5.73572
],
[
-6.19863,
-4.48417,
-4.94152
],
[
-7.28019,
-4.90832,
-5.67646
],
[
-7.55136,
-4.76055,
-7.01764
],
[
-6.6837,
-3.99225,
-7.76935
],
[
-8.38304,
-5.63778,
-5.14214
],
[
-9.11233,
-6.01841,
-6.23531
],
[
-8.68844,
-5.48046,
-7.35808
],
[
-6.84016,
-3.59262,
-9.04025
],
[
-4.51947,
-3.24071,
-5.33447
],
[
-8.36136,
-5.90253,
-4.15775
],
[
-9.96146,
-6.69447,
-6.13321
],
[
-7.52875,
-4.02883,
-9.68903
],
[
-5.91941,
-3.3238,
-9.42248
],
[
-3.47351,
-1.54604,
-7.90482
],
[
-3.02795,
-0.59532,
-7.03526
],
[
-2.19511,
0.424716,
-7.57936
],
[
-1.84831,
0.391575,
-9.04169
],
[
-2.32574,
-0.522107,
-9.89453
],
[
-3.4357,
-1.41951,
-9.34713
],
[
-4.1805,
-2.07523,
-9.99358
],
[
-3.2149,
-0.665949,
-5.82149
],
[
-2.12152,
-0.419846,
-11.3338
],
[
-4.27158,
-2.12518,
-7.72866
],
[
-1.77866,
1.13479,
-6.92969
],
[
-1.06952,
1.10086,
-9.2106
],
[
-3.0208,
0.10104,
-11.7303
],
[
-2.19963,
-1.46711,
-11.8042
],
[
-1.20283,
-0.0874943,
-11.8474
],
[
0.903614,
4.90228,
-3.4141
],
[
1.49516,
5.33436,
-4.57378
],
[
2.27908,
6.39145,
-4.74975
],
[
2.72351,
6.84701,
-3.55587
],
[
2.3738,
6.43079,
-2.26689
],
[
1.24583,
5.62351,
-2.23244
],
[
3.58616,
7.89498,
-3.44839
],
[
3.79279,
8.06941,
-2.06121
],
[
3.05916,
7.24684,
-1.34737
],
[
0.564121,
5.3689,
-1.15956
],
[
1.21369,
4.92584,
-5.48318
],
[
3.88079,
8.57179,
-4.17131
],
[
4.52513,
8.81963,
-1.85866
],
[
0.748924,
6.0715,
-0.404107
],
[
-0.246489,
4.68337,
-1.13639
],
[
-1.32502,
3.08972,
-3.31672
],
[
-1.62743,
2.3245,
-4.3775
],
[
-2.67018,
1.45349,
-4.09872
],
[
-3.32926,
1.35477,
-2.98914
],
[
-3.25792,
2.35763,
-2.05639
],
[
-2.09941,
3.07972,
-2.08491
],
[
-1.66021,
3.80062,
-1.15911
],
[
-1.2099,
2.32395,
-5.52018
],
[
-4.18146,
2.38948,
-0.943046
],
[
-0.563214,
3.85466,
-3.36214
],
[
-2.87328,
0.728085,
-4.79899
],
[
-4.17134,
0.581711,
-2.97715
],
[
-3.88517,
2.39329,
0.0774148
],
[
-4.9631,
1.65059,
-0.913238
],
[
-4.76726,
3.3666,
-1.0431
]
] | [
false,
false,
false
] | [
0,
0,
0
] | 0 | 916114819083114385766344849533566623969572287540883247328399582042441415417403046868664666685642017909506848329182999177352754048661915566958518817417990 | 1 | FHI-aims | DFT-PBE+MBE | null | [
[
0.8258476767348476,
0.5358589047204106,
0.029008460668405737
],
[
-0.370244453667421,
0.4071447042405918,
-1.4873800909695674
],
[
-1.1486283841189133,
-0.02929873997991631,
-0.689038265338866
],
[
0.03315948951429002,
-0.34713832454502885,
2.659724303511715
],
[
-1.382976674418499,
-1.0926800172663678,
-0.13483807923266058
],
[
0.807092701797841,
0.51023071931516,
1.2641416840893136
],
[
2.299758877032891,
0.6800315409587129,
-0.3817892790488759
],
[
-0.5058899725147106,
0.07902067197389501,
0.054349965982769505
],
[
-0.25920632921956194,
-0.18224631946302314,
-0.2795397575385501
],
[
0.4319754237751104,
-0.2689537124943373,
-1.3100512608888715
],
[
-0.32786775041264427,
-0.4942423742070113,
0.02917107605803296
],
[
-0.41129204713764445,
-0.2804625456695547,
-0.32909452091199204
],
[
0.010068581192367039,
0.1823686062360228,
-0.10903036643726154
],
[
0.7545007165872015,
0.2762453865652221,
0.9761910249582044
],
[
-0.5815690066420259,
0.3053526740264172,
-0.3617507266364117
],
[
0.6766621500856368,
1.4783213296647333,
-2.686917933067777
],
[
1.778123398391875,
1.2139303881828165,
-0.03232091447306035
],
[
-0.4994417302646924,
-1.4452084999262407,
-2.673119475206608
],
[
-0.2547671459032582,
-0.030015808802016517,
4.437405388043803
],
[
-1.0352876257539327,
-0.07442537788354915,
1.4039128637817055
],
[
3.270624790032102,
1.8322634821117656,
1.8607103342705544
],
[
-1.9440951696610052,
-1.6576318992936865,
-1.9676201960270772
],
[
-0.5571766981979421,
0.05745180033477894,
0.6504615585088984
],
[
-0.9079532710602308,
-2.1770124445318717,
-2.5534432212617513
],
[
-1.0759544823919092,
-1.087944657120423,
1.3829506559561588
],
[
-0.22954875127986824,
-0.4625562234868478,
-0.3147496753416758
],
[
0.38785374897937386,
0.6196079985836264,
-0.6034245150079249
],
[
0.5035483109040785,
0.005019872031636572,
-0.28575296634542713
],
[
-0.21608246245457804,
0.9851110211305563,
0.6365763724399284
],
[
-0.05108334803593782,
0.6375607375984719,
0.9805317717586536
],
[
0.9389109048348643,
1.5142137984632544,
0.2525902678874484
],
[
-0.6165551656690245,
1.0245376643969757,
2.2497340467731664
],
[
0.6861198611463561,
-0.14952853671106456,
0.795254301432979
],
[
-0.20843780457794242,
0.30510289678794983,
-1.8849595411717666
],
[
1.1909083854219915,
2.125157649087542,
-0.7192630457575795
],
[
0.1695003084035218,
-2.4589354932207983,
-2.5798042600229216
],
[
0.53288412719283,
0.547953153298286,
1.14619999430048
],
[
-0.9894387586998356,
-0.6452448568096569,
-1.9121141430343178
],
[
0.07349435057280342,
-0.18038686668776568,
0.5659058923131316
],
[
-0.9214525166044853,
0.7288942132339014,
2.709445585044135
],
[
-0.9066783664055533,
-1.542920835245447,
-1.5707996176431387
],
[
-0.20574012367428654,
-0.8819608271822152,
0.33794079810771305
],
[
0.2883977430423243,
0.3762026815433625,
1.1485416559111121
],
[
-0.4563421473978928,
-1.2705552350562113,
-0.5020782677818484
],
[
0.2569297137647808,
0.6203191698875961,
-0.004802184230055594
],
[
0.07124939091386968,
0.9171117698040361,
1.2356904955201342
],
[
-1.5033857817192764,
-0.41560287270640245,
0.3282974886822991
],
[
1.0301446430313224,
-1.5090057695847932,
-1.9588693198599376
],
[
-3.3097522209816077,
0.14176419390766332,
1.3643561282035845
],
[
-0.7485554979424303,
-2.969148866894398,
0.43504603597231145
],
[
3.1375143366988416,
2.700451869895152,
-0.5540328006651493
],
[
-0.34094896599529717,
-0.2632157742662108,
-0.021149540754397324
],
[
1.4540677863531315,
0.510521258811294,
-1.4071261438807396
],
[
-2.3916907773021485,
2.1368529479095324,
0.46116423575163873
],
[
-0.09286769763143242,
-0.7483646958852677,
-0.16282180276179142
],
[
0.25038086679371324,
-0.26061566259633123,
-0.5061458207277241
],
[
1.2014328534386658,
0.8548235709612241,
0.11442789644976838
],
[
1.3246562910825912,
0.18731948597835352,
0.9633812686659691
],
[
-0.38800725790718193,
-0.8150890425571103,
-0.7359105252450173
],
[
0.45310284883651847,
-0.7563436910029768,
0.2466298718063119
]
] | null | [] | null | null | null | -50,081.687393 | null | 1.789011 | 4.444814 | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} | MD_8281391655852507181021651 | 2024-08-16T15:22:16 | 5187641437548761322014814143790930671393552943135908444106665461571544446637841255518075771407769306963112298107369167155675698201222597917331428261293668 | PO_5187641437548761322014814 | null | null | null | [
"md22_AT-AT_14730"
] | [
"DS_eqt5dbhsmm68_0"
] | 2023-12-02T04:20:44 | 10019571236593557996384572648381969577820298955732920582076689020460077666361320454824637379114175551626740635594406137959412421036153287347756842545418858 | CO_1001957123659355799638457 | MD22_AT_AT | [
"Stefan Chmiela",
"Valentin Vassilev-Galindo",
"Oliver T. Unke",
"Adil Kabylda",
"Huziel E. Sauceda",
"Alexandre Tkatchenko",
"Klaus-Robert Müller"
] | Dataset containing MD trajectories of AT-AT DNA base pairs from the MD22 benchmark set. {DESC} | [
"C",
"H",
"N",
"O"
] | 4 | 19,999 | 20,001 | 1,200,060 | 0 | 19,999 | 0 | 19,999 | 0 | 19,999 | -50,081.058815 | 0.225768 | 0 | 2023-12-01T23:24:59 | [
[
0,
0,
0
]
] | [
0
] | 2023 | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | CC0-1.0 | {'source-publication': 'https://doi.org/10.1126/sciadv.adf0873', 'source-data': 'http://sgdml.org/', 'other': None} | 10.60732/3e801453 | 10775358422582224270499042887942434282022649429522670162902419769876441891219243980389007507223712799641938009572539669549945113269428991556737039047300460 | DS_eqt5dbhsmm68_0 | MD22_AT_AT__Chmiela-Vassilev-Galindo-Unke-Kabylda-Sauceda-Tkatchenko-Müller__DS_eqt5dbhsmm68_0 |
C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | 4 | 60 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.443345,
-1.64462,
-5.94991
],
[
0.802728,
-1.59341,
-6.57387
],
[
1.35123,
-0.669371,
-7.30002
],
[
0.527154,
0.412658,
-7.4599
],
[
-0.689689,
0.557277,
-6.79401
],
[
-1.23642,
-0.559401,
-6.13224
],
[
0.658105,
1.51006,
-8.26377
],
[
-0.413622,
2.30087,
-8.01688
],
[
-1.21492,
1.79014,
-7.14887
],
[
-2.44484,
-0.479345,
-5.70368
],
[
1.37193,
-2.49356,
-6.39747
],
[
1.52037,
1.72973,
-8.69578
],
[
-0.523119,
3.27613,
-8.47707
],
[
-2.99695,
0.355136,
-5.63811
],
[
-2.90882,
-1.28779,
-5.26297
],
[
-0.512077,
-4.42416,
-4.27297
],
[
0.330275,
-5.23106,
-3.51651
],
[
-0.269536,
-6.11198,
-2.64067
],
[
-1.55324,
-6.14398,
-2.29124
],
[
-2.37809,
-5.27409,
-2.96311
],
[
-1.85593,
-4.35739,
-3.9713
],
[
-2.62092,
-3.57464,
-4.47692
],
[
1.57192,
-5.23432,
-3.67899
],
[
-3.83654,
-5.31297,
-2.68954
],
[
-0.182372,
-3.73661,
-5.06119
],
[
0.387383,
-6.78808,
-2.23849
],
[
-1.7153,
-6.79905,
-1.44507
],
[
-4.34379,
-4.33885,
-2.72391
],
[
-4.00965,
-5.73501,
-1.69257
],
[
-4.20106,
-5.93883,
-3.49717
],
[
-4.87647,
3.97758,
-6.20169
],
[
-5.06961,
2.58725,
-6.5845
],
[
-4.86753,
2.10944,
-7.76908
],
[
-4.45492,
2.98056,
-8.76969
],
[
-4.24054,
4.37966,
-8.45935
],
[
-4.56119,
4.87652,
-7.14293
],
[
-3.98672,
2.78947,
-9.97476
],
[
-3.68982,
3.97382,
-10.5379
],
[
-3.78289,
4.9964,
-9.68948
],
[
-4.608,
6.1415,
-6.7814
],
[
-5.32628,
1.96427,
-5.78324
],
[
-3.98833,
1.84772,
-10.4224
],
[
-3.2794,
4.01358,
-11.5492
],
[
-4.50244,
6.92023,
-7.423
],
[
-4.94654,
6.28783,
-5.79468
],
[
-4.29053,
4.15078,
-3.40835
],
[
-3.97355,
2.93661,
-2.82145
],
[
-3.84475,
2.93139,
-1.42794
],
[
-4.21365,
4.07588,
-0.649768
],
[
-4.51457,
5.22549,
-1.2452
],
[
-4.54028,
5.40812,
-2.685
],
[
-4.79135,
6.47518,
-3.16926
],
[
-3.7422,
1.83013,
-3.38742
],
[
-4.74917,
6.51365,
-0.514722
],
[
-4.22777,
4.12311,
-4.53373
],
[
-3.58736,
2.03763,
-0.964104
],
[
-4.32316,
3.70182,
0.374353
],
[
-5.16878,
6.45149,
0.560099
],
[
-5.44158,
7.16195,
-1.02769
],
[
-3.74634,
7.22556,
-0.412136
]
] | [
false,
false,
false
] | [
0,
0,
0
] | 0 | 9087333726346727577920505439093678244543976739705534274274044782012628009235203933036394391578926177809199478847081163133631850414613131198258410996605608 | 1 | FHI-aims | DFT-PBE+MBE | null | [
[
1.0287960194000139,
0.12948521424717135,
-1.067164578531259
],
[
-1.8616469989148072,
-0.8346289077747177,
1.5207964694353644
],
[
0.2707077904971163,
1.568427601159776,
-1.414415649746429
],
[
0.15944981004248127,
-1.6212103884275784,
0.9190327996068324
],
[
0.8583577454291224,
1.1190237103859781,
-1.3107234044993306
],
[
2.6527860468876203,
0.29222028880116163,
-0.30414671829694173
],
[
0.6558777350860825,
-0.9691920585886487,
0.3886347364906235
],
[
0.21005528565343454,
1.1240843013111774,
-0.2604062139744914
],
[
-2.066026357008693,
-0.4929024233964829,
0.9265608080439754
],
[
-3.730704923186226,
-1.6595355834549224,
1.9121444979070483
],
[
0.4618667342348283,
-0.33453801687463347,
0.050765922795385485
],
[
0.8698752514251199,
0.44618193785398375,
-0.7691447744744319
],
[
-0.039618876339010685,
0.09260924757218489,
-0.07176715831444277
],
[
0.18683077252739386,
0.7607928480631776,
-0.30657207262810193
],
[
0.6564111135640597,
0.1649332009807113,
-0.1631652464646841
],
[
0.41774332487493576,
0.6212168068383382,
-0.6922341997963398
],
[
2.7356331673897034,
0.26327908585790566,
-1.616739549315427
],
[
2.6088452004051494,
-0.595462865531776,
0.03857141640929186
],
[
-1.1415556987727267,
1.4319174020807088,
-0.7793656937638017
],
[
0.2522845509549493,
-1.0745971859398205,
1.71271732047861
],
[
-0.38089511122644565,
-0.9202296488744887,
0.9294965578780455
],
[
-1.0745711674774803,
1.651907837578808,
-1.4135613768995874
],
[
-1.5319583897793774,
-0.028554785413397732,
0.32699526464216433
],
[
0.05355943836866169,
0.44714028455018684,
0.14158813564582692
],
[
-0.4641260040480492,
-1.1611562737357948,
1.8975351313029385
],
[
-0.07553896807171638,
0.4955563065551992,
-0.14291854635349713
],
[
-0.8337182615928053,
-0.15598371721770687,
0.012359246616811976
],
[
0.21090999214131523,
-0.030575465926957573,
-0.19903950233956685
],
[
-0.19593810162859646,
-0.3093616854320271,
-0.17365675776239362
],
[
-0.9474536333032811,
-0.2902676032025179,
-0.04932406634069075
],
[
-0.4702143242356926,
-2.776013820941936,
-0.2783216598599824
],
[
1.4791235655868944,
4.60158188541145,
-0.6732363858774899
],
[
0.1600074724186429,
-0.9722492279136403,
-2.3322819549583356
],
[
-0.3420066164894327,
2.0421327357594663,
6.28215773207894
],
[
-0.12454214004354273,
-0.481215797395273,
-2.538083655660161
],
[
-0.05234394253632806,
-2.0581037352260547,
-1.3651800461776957
],
[
-0.4622223198868132,
-3.266158287330341,
-2.26167652098739
],
[
0.9846426888084299,
1.720548877643057,
0.01097658216394156
],
[
-0.5118525368010421,
-0.7593141321201675,
1.2306472502364953
],
[
-0.32131890344157665,
1.7478725995108209,
1.6433260814168809
],
[
-0.4464117676046569,
-1.0024089621765029,
1.1913767177441181
],
[
0.05025466001039749,
1.0199323965627325,
0.24708779674350217
],
[
-0.18930686286011772,
0.17711461140742693,
0.16473155789757354
],
[
0.06811199799666177,
-0.21775111317267284,
0.10041261806909665
],
[
0.5312796553485079,
0.21267968122149847,
-1.2496927646696359
],
[
0.43259032676842085,
0.6084590874707837,
-1.2766999285789253
],
[
1.0185534180586937,
-2.2378349366628436,
0.1684730127821167
],
[
-0.7415044946481938,
1.5352930893693328,
0.6035936350131371
],
[
0.5895523381701251,
-3.716108565813286,
-0.5737244402464086
],
[
-0.15037457037816512,
1.9983176451783067,
0.9354417765228168
],
[
0.7397352392090497,
-3.4026337951262877,
0.407021550185514
],
[
-0.22384160156551114,
1.2125210548060472,
-1.9938207876038156
],
[
-0.5963128019682276,
2.0652674851904327,
-0.13819879728495654
],
[
1.3968488512562989,
1.6771674281009037,
2.456372674680273
],
[
-0.8815662138367198,
0.21366578094419794,
1.8599037619380034
],
[
-0.39444812825953707,
0.8548799442962947,
-0.7004343518439419
],
[
0.17410557623776476,
1.142392625978008,
0.21587171290962112
],
[
0.7606237280579654,
-0.39161558499275034,
-1.354894080732475
],
[
-0.3587668426470119,
0.16748127572591015,
-0.49925092820752975
],
[
-2.064634369273484,
-1.8464869081911601,
-0.3247581105219327
]
] | null | [] | null | null | null | -50,080.764611 | null | 1.939662 | 6.614588 | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} | MD_8281391655852507181021651 | 2024-08-16T14:14:46 | 7293781020589481976506535313797455305682124030562799601406532915622935099787420697659404252948435431689634770049173760885683064481859310026306555050226881 | PO_7293781020589481976506535 | null | null | null | [
"md22_AT-AT_1272"
] | [
"DS_eqt5dbhsmm68_0"
] | 2023-12-02T04:20:42 | 10021692568912867795899243523062864345297772112026364373632418049162927598174074793651130028950682177035315631878763868588386255054261489087661932582886694 | CO_1002169256891286779589924 | MD22_AT_AT | [
"Stefan Chmiela",
"Valentin Vassilev-Galindo",
"Oliver T. Unke",
"Adil Kabylda",
"Huziel E. Sauceda",
"Alexandre Tkatchenko",
"Klaus-Robert Müller"
] | Dataset containing MD trajectories of AT-AT DNA base pairs from the MD22 benchmark set. {DESC} | [
"C",
"H",
"N",
"O"
] | 4 | 19,999 | 20,001 | 1,200,060 | 0 | 19,999 | 0 | 19,999 | 0 | 19,999 | -50,081.058815 | 0.225768 | 0 | 2023-12-01T23:24:59 | [
[
0,
0,
0
]
] | [
0
] | 2023 | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | CC0-1.0 | {'source-publication': 'https://doi.org/10.1126/sciadv.adf0873', 'source-data': 'http://sgdml.org/', 'other': None} | 10.60732/3e801453 | 10775358422582224270499042887942434282022649429522670162902419769876441891219243980389007507223712799641938009572539669549945113269428991556737039047300460 | DS_eqt5dbhsmm68_0 | MD22_AT_AT__Chmiela-Vassilev-Galindo-Unke-Kabylda-Sauceda-Tkatchenko-Müller__DS_eqt5dbhsmm68_0 |
C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | 4 | 60 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-6.80127,
0.0786885,
-7.73616
],
[
-7.20397,
0.570884,
-6.56001
],
[
-8.30521,
1.32003,
-6.26542
],
[
-8.87385,
1.71221,
-7.40382
],
[
-8.63672,
1.13288,
-8.67217
],
[
-7.45822,
0.397818,
-8.83476
],
[
-10.0854,
2.38132,
-7.49112
],
[
-10.3777,
2.43162,
-8.87791
],
[
-9.58136,
1.6167,
-9.54408
],
[
-6.93064,
0.0200023,
-10.0351
],
[
-6.61717,
0.33579,
-5.71115
],
[
-10.433,
3.04452,
-6.76735
],
[
-11.2242,
2.95961,
-9.24029
],
[
-7.51757,
0.303759,
-10.8487
],
[
-6.19983,
-0.650581,
-10.1492
],
[
-4.15552,
-1.00046,
-7.92933
],
[
-3.66877,
-1.09501,
-6.64721
],
[
-2.31884,
-1.37311,
-6.48867
],
[
-1.62433,
-1.80299,
-7.56039
],
[
-2.17605,
-1.88444,
-8.78029
],
[
-3.63867,
-1.6328,
-8.98349
],
[
-4.32666,
-2.00852,
-9.9067
],
[
-4.37592,
-0.740254,
-5.64172
],
[
-1.33013,
-2.26068,
-9.95558
],
[
-5.17378,
-0.634224,
-7.94347
],
[
-1.99742,
-1.49168,
-5.46593
],
[
-0.560056,
-2.14475,
-7.38914
],
[
-1.42107,
-3.34244,
-10.1087
],
[
-0.326295,
-1.89931,
-9.71591
],
[
-1.8424,
-1.99073,
-10.9101
],
[
1.9391,
1.97439,
-2.74875
],
[
3.00222,
1.3958,
-3.43132
],
[
4.20162,
1.81792,
-3.66264
],
[
4.30563,
3.13516,
-3.19474
],
[
3.3448,
3.78063,
-2.43464
],
[
2.0815,
3.21055,
-2.21612
],
[
5.31764,
4.06711,
-3.28908
],
[
4.89551,
5.12159,
-2.58109
],
[
3.71745,
5.03339,
-2.0406
],
[
1.16748,
3.65089,
-1.31632
],
[
2.59744,
0.44282,
-3.85408
],
[
6.20775,
4.04799,
-3.79339
],
[
5.42385,
6.04973,
-2.52612
],
[
0.68415,
4.61505,
-1.37924
],
[
0.621751,
2.82172,
-1.05944
],
[
-0.972913,
-0.0371692,
-2.27734
],
[
-1.64527,
-0.699862,
-3.29566
],
[
-2.96652,
-0.363996,
-3.31113
],
[
-3.52717,
0.523293,
-2.39653
],
[
-2.89169,
1.07732,
-1.43568
],
[
-1.48839,
0.86422,
-1.36194
],
[
-0.870971,
1.49837,
-0.476766
],
[
-1.15144,
-1.39514,
-4.22884
],
[
-3.57671,
2.14812,
-0.670971
],
[
0.0632957,
-0.0355475,
-2.4527
],
[
-3.46472,
-0.495236,
-4.20125
],
[
-4.53997,
0.789319,
-2.67274
],
[
-3.38672,
2.07328,
0.490655
],
[
-4.65994,
2.15788,
-0.631251
],
[
-3.07435,
3.17039,
-0.842451
]
] | [
false,
false,
false
] | [
0,
0,
0
] | 0 | 5726295356852464646550278250849069912191040010209846253942977693143135171165783166366331147953374047376850489598629550343740151030899728654448941247504586 | 1 | FHI-aims | DFT-PBE+MBE | null | [
[
1.013241315330871,
0.1866443068806213,
1.1227790417837697
],
[
-1.4169524498246138,
0.3409129737890597,
0.44013698177024113
],
[
1.787719874585076,
0.21230761721003136,
-0.3493039278938245
],
[
-1.556480790535163,
-1.7538655186698828,
0.6235281135762399
],
[
-0.8226820971501043,
1.8705236309832587,
0.08562285679276033
],
[
0.2308206204472726,
-0.5928653557081304,
-1.3795465737999622
],
[
0.3486192086932341,
1.468941673991035,
-0.7447134383368377
],
[
1.1905397905388366,
-1.748453678503089,
1.5790604794362015
],
[
-0.2984421704288187,
0.6189575370251174,
-1.2580663731328403
],
[
-2.3678882206711127,
1.4754549623969042,
-0.7411575818169891
],
[
0.7917678274793715,
-0.5959268614435123,
0.7716165283967658
],
[
0.34073388003995025,
-0.7533689134753961,
-0.6986650964047977
],
[
-0.6376734842686134,
0.38307979478095755,
-0.44954265590627973
],
[
0.8490734907840054,
-0.5559494940575553,
0.6940121280562642
],
[
0.6849143390579197,
-0.6807947491873633,
0.10213504027602821
],
[
-2.148743385199075,
1.1398775079517736,
2.5831216139713167
],
[
0.09375882996658962,
1.8970190984665212,
1.7365242135200358
],
[
-1.9784395399502752,
-0.41397108147662315,
0.7201910375810522
],
[
1.5755566598410335,
-0.48000160248605644,
0.13408180926063426
],
[
-0.6479334312514938,
-0.07605543454917245,
-1.7206919791859292
],
[
2.756014296222982,
-1.0259253157217947,
0.4681501928900243
],
[
-0.7684682944535827,
-0.03371060391076266,
-1.9222656797574464
],
[
0.8406304997545598,
-0.6380854432556691,
-1.2819773400236274
],
[
-1.3958601496873655,
-0.6678592369938163,
-0.23401525398162934
],
[
0.5198445411499214,
-0.4528947011377957,
0.10605081885825178
],
[
0.3140645225000464,
0.1294431510663878,
-0.9350211447149811
],
[
-1.041076733624662,
0.5855021308658097,
-0.06053889089146217
],
[
0.7339548041591005,
-0.4416850802794922,
0.3337925879285823
],
[
0.1677314866054166,
-0.20912729382996187,
-0.8992067313034812
],
[
0.7479223820254816,
0.8602570931799683,
0.42163958961040404
],
[
0.2945654195401057,
-0.11384638381646144,
-0.173319385034047
],
[
-3.427177877934024,
-0.9725787951032849,
0.5851725636761652
],
[
1.4276720563088405,
2.5927137537541283,
-0.15061090474442335
],
[
0.017837910867716824,
-2.086307748403001,
-0.613810217892117
],
[
-1.5279862378620828,
0.7863082867982867,
0.24432506968399537
],
[
1.1567157894963738,
-1.5644727948840418,
-0.2065926619569722
],
[
0.8943629608977849,
-1.1028011991167663,
-0.6688089108692393
],
[
0.38338898084176876,
2.443350434278925,
0.5499348928465432
],
[
-0.04353625939307858,
-0.11417248187779389,
-0.017518707698904554
],
[
-1.1695515642509495,
1.264692408208851,
-0.1443352516279295
],
[
1.109340505984976,
0.2703721523329257,
0.13934837967936128
],
[
-0.4273818642489206,
-0.3863099868805127,
0.17325043610884505
],
[
0.7961432655629413,
0.3693385775369376,
-0.07774663460129558
],
[
1.3131387850865939,
-2.1499922713914117,
0.2059066418332648
],
[
-0.9451856906692802,
0.5262971198103297,
0.16424544629284787
],
[
2.72222065005325,
-0.8995102800307854,
-1.0530105350181054
],
[
-0.8036756104104743,
0.6639781496947132,
-1.017629762645611
],
[
-0.048076914712509695,
0.3017439132998098,
0.8689776144743777
],
[
-2.2109925563483763,
-2.4551454705398865,
-4.485539543373462
],
[
0.29816377288177687,
1.9781186455814108,
2.2719711592533907
],
[
0.15901573536243635,
1.2252570921216517,
2.3097629758027574
],
[
0.8925069772508396,
-0.8891549320193237,
-1.301309057542512
],
[
0.4752488966985514,
0.6423394618483173,
2.2241622347029866
],
[
1.7967222625548391,
1.4476629082070138,
3.567018440192657
],
[
-0.8363591355203513,
0.14276937383607907,
0.7102996854813268
],
[
-0.662070129123087,
-0.5526755042130606,
-0.5362188267827855
],
[
-0.3522947501398484,
-0.07452771716875453,
0.10245116459346353
],
[
0.1438296261764486,
-0.2525208853212075,
-1.7490564395473074
],
[
-0.3495146774387814,
0.0663522826603757,
-0.982964497987477
],
[
-0.9833504385121923,
-1.155636023309249,
-0.18608967999173273
]
] | null | [] | null | null | null | -50,081.234397 | null | 1.797421 | 5.571023 | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} | MD_8281391655852507181021651 | 2024-08-16T14:56:29 | 11079438003444444377378530539234156752898673940908918894054202290174751104754633425292118322277912216974552337238133159283902252331496581855671831494465247 | PO_1107943800344444437737853 | null | null | null | [
"md22_AT-AT_19250"
] | [
"DS_eqt5dbhsmm68_0"
] | 2023-12-02T04:20:44 | 10023263947586836051305421335746392165866965741378606604879084342888560072955094346005461825182229667046901904760352332821841948826807762563933752454036218 | CO_1002326394758683605130542 | MD22_AT_AT | [
"Stefan Chmiela",
"Valentin Vassilev-Galindo",
"Oliver T. Unke",
"Adil Kabylda",
"Huziel E. Sauceda",
"Alexandre Tkatchenko",
"Klaus-Robert Müller"
] | Dataset containing MD trajectories of AT-AT DNA base pairs from the MD22 benchmark set. {DESC} | [
"C",
"H",
"N",
"O"
] | 4 | 19,999 | 20,001 | 1,200,060 | 0 | 19,999 | 0 | 19,999 | 0 | 19,999 | -50,081.058815 | 0.225768 | 0 | 2023-12-01T23:24:59 | [
[
0,
0,
0
]
] | [
0
] | 2023 | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | CC0-1.0 | {'source-publication': 'https://doi.org/10.1126/sciadv.adf0873', 'source-data': 'http://sgdml.org/', 'other': None} | 10.60732/3e801453 | 10775358422582224270499042887942434282022649429522670162902419769876441891219243980389007507223712799641938009572539669549945113269428991556737039047300460 | DS_eqt5dbhsmm68_0 | MD22_AT_AT__Chmiela-Vassilev-Galindo-Unke-Kabylda-Sauceda-Tkatchenko-Müller__DS_eqt5dbhsmm68_0 |
C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | 4 | 60 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-3.53031,
-3.30252,
-5.52506
],
[
-2.5244,
-4.00966,
-5.02455
],
[
-2.61521,
-5.28357,
-4.6792
],
[
-3.83144,
-5.78865,
-4.83043
],
[
-4.97531,
-5.23873,
-5.35711
],
[
-4.77271,
-3.80448,
-5.61063
],
[
-4.09496,
-7.18567,
-4.7629
],
[
-5.44761,
-7.25292,
-5.10374
],
[
-5.9463,
-6.12722,
-5.47864
],
[
-5.81841,
-2.96974,
-5.96036
],
[
-1.61843,
-3.3685,
-4.89318
],
[
-3.38483,
-7.93047,
-4.50464
],
[
-6.02666,
-8.07444,
-5.2033
],
[
-6.72352,
-3.24998,
-5.69535
],
[
-5.61471,
-1.95993,
-5.97005
],
[
-2.49654,
-0.856848,
-6.32869
],
[
-1.16792,
-0.79352,
-6.36368
],
[
-0.630857,
0.224457,
-7.12336
],
[
-1.41204,
1.24192,
-7.69658
],
[
-2.75494,
1.25497,
-7.59731
],
[
-3.38269,
0.151081,
-6.8807
],
[
-4.56227,
0.227942,
-6.62606
],
[
-0.472748,
-1.53389,
-5.66811
],
[
-3.63425,
2.45367,
-7.8604
],
[
-2.93251,
-1.7962,
-5.88587
],
[
0.310398,
0.369291,
-7.28606
],
[
-0.787297,
2.06809,
-7.9123
],
[
-3.94596,
2.27063,
-8.92538
],
[
-3.21813,
3.48885,
-7.80422
],
[
-4.40853,
2.46674,
-7.03777
],
[
-1.30576,
5.24949,
-4.88197
],
[
-0.669061,
5.41813,
-6.12073
],
[
-0.824612,
6.36049,
-7.00403
],
[
-1.90911,
7.25451,
-6.61783
],
[
-2.58695,
7.18513,
-5.41993
],
[
-2.32006,
6.10817,
-4.49457
],
[
-2.43622,
8.39015,
-7.2516
],
[
-3.50315,
8.81535,
-6.46257
],
[
-3.62102,
8.07659,
-5.35342
],
[
-2.95552,
5.74132,
-3.4444
],
[
0.0482611,
4.61772,
-6.54122
],
[
-2.23974,
8.64876,
-8.19867
],
[
-3.95891,
9.82895,
-6.47827
],
[
-3.9262,
5.98057,
-3.24649
],
[
-2.5686,
4.88908,
-2.93145
],
[
-1.05722,
2.58862,
-3.77842
],
[
-0.0677553,
1.7601,
-4.17917
],
[
-0.0909095,
0.384296,
-3.71453
],
[
-1.24465,
0.019433,
-3.03349
],
[
-2.11682,
0.894214,
-2.45778
],
[
-1.97872,
2.28202,
-2.77169
],
[
-2.60017,
3.25274,
-2.28676
],
[
0.814406,
2.13407,
-4.95987
],
[
-2.97368,
0.336717,
-1.38135
],
[
-0.991497,
3.57365,
-4.07341
],
[
0.158949,
-0.346914,
-4.42981
],
[
-1.40959,
-1.05175,
-2.89925
],
[
-3.00241,
1.04998,
-0.433714
],
[
-2.43743,
-0.543866,
-0.911356
],
[
-4.02518,
0.230117,
-1.59806
]
] | [
false,
false,
false
] | [
0,
0,
0
] | 0 | 12716639163920407127587388677269913745604899286317979303472544084151013813061316351377511794465638833456450049832400582780122491341736438044235100872294290 | 1 | FHI-aims | DFT-PBE+MBE | null | [
[
-1.1684587888326545,
1.0336788174992206,
-0.0322004056283206
],
[
0.471714722230653,
0.0464251759949361,
0.1895965350741737
],
[
1.1053987089404118,
0.26745244721729877,
0.7192153452432888
],
[
1.6560100818078043,
-2.716002237553905,
-0.6884701955777682
],
[
1.7310906913012911,
3.9467492252293717,
0.3167886555070817
],
[
-1.6282397096698644,
-0.572215369430668,
-0.28863928110105064
],
[
-0.10946444111730647,
0.4178578061092333,
0.6505526231270895
],
[
2.4508133965602172,
0.6235324499866298,
0.10550009473871425
],
[
-2.444746758424524,
0.5649518820273185,
-0.570758335539608
],
[
2.408771897828592,
0.2627678230729177,
-0.08525816467895633
],
[
-0.13641393076840816,
-1.0562498335794797,
-0.0930632697400241
],
[
-1.371120928412077,
1.2273689239816103,
-0.3381376711394218
],
[
-1.3143009430711297,
-3.1303852780175836,
0.08372177447775832
],
[
-1.293273689089732,
-0.44720533070603774,
0.19780145717320496
],
[
-0.10955593937653671,
-0.3737794954173973,
-0.0882602615919944
],
[
-2.8720479654401894,
-0.10284577793895894,
-0.4871176519361438
],
[
1.0620562870917687,
0.547155253786515,
-0.16318909672182944
],
[
-3.0341820135141178,
0.543924628045921,
-0.8562155586964331
],
[
0.23707459151181617,
-1.1765201757477748,
1.4221084417783945
],
[
0.7914902972144076,
0.7688759170302482,
0.6281897547455536
],
[
1.6102349337303379,
0.07490802035996275,
0.25294411897527724
],
[
-1.7007835190851666,
-1.3671054123908821,
0.687646277603657
],
[
1.031792478979545,
-0.8776417624337162,
0.26569793557348076
],
[
-0.17363854483875538,
0.059825117741258406,
-0.24180041155490287
],
[
0.08381934371153464,
1.1907522746479495,
-0.5485992784464049
],
[
2.550646236560163,
-0.31158192755173747,
0.3442147166600509
],
[
0.32975538985543706,
1.0723856166408903,
-0.8124134773464439
],
[
-0.8456217081135181,
0.5804502127613905,
0.914986928712907
],
[
0.6060003427796201,
-0.8306220645743029,
-0.16554593576882667
],
[
0.07660268954039792,
-0.27367476248599487,
-1.3828769369795277
],
[
0.8272786921635672,
0.1775235349072095,
-1.4480618579628992
],
[
0.04870612786010729,
-1.2403564730998382,
1.301681988836057
],
[
-2.9409665357694026,
2.9528396274173847,
-0.622010369939719
],
[
2.6536750110175826,
-0.7197530601316562,
-0.6556002048211186
],
[
-1.224780086978745,
-1.250061359552791,
0.9645260810089447
],
[
2.615432207787649,
-0.4623177209153945,
-4.084282817160493
],
[
-0.0670834014521397,
-1.114110557414041,
0.8150326692220397
],
[
0.23099884691430406,
0.2039331414647488,
1.276968786023109
],
[
0.1198393029755234,
1.2408855151674254,
-0.5025119088208544
],
[
-1.4095978978030734,
-1.0987986923267414,
3.3054591746954487
],
[
-0.8418143397910461,
0.7983374892203113,
1.51535427439584
],
[
0.16972796994899988,
0.2849082336014436,
-0.4953308132149161
],
[
0.10959496707004726,
-0.8550707463534574,
-0.7350475795773955
],
[
0.41648793406701357,
0.4205312031147049,
-0.08245987905425105
],
[
-0.7732166638306976,
0.5811093471406796,
-0.5442151675420549
],
[
-0.1480567590246784,
-1.175076151087885,
1.1194226601418635
],
[
1.7807382538570804,
-0.9585938715953435,
-1.4378062473904092
],
[
-1.8648125784995506,
0.6942679762692776,
-0.5787243214261469
],
[
0.7509014959634522,
0.06398893899779336,
-0.016889754735930355
],
[
0.380697370912659,
-0.6400758556247064,
0.2493583412237372
],
[
-0.18914858388088054,
1.6072688290235377,
-0.21726413428586916
],
[
-0.1880783577966139,
-0.7808877738107125,
0.3235842442293436
],
[
-0.2705915746986627,
-0.29399127880446185,
0.2541301272169585
],
[
0.6567623628056546,
1.1773137388491557,
3.14328609892801
],
[
-0.09198220262978232,
0.7106639439540919,
-0.3648113650897157
],
[
0.3356043401895491,
0.6616668429568116,
0.40126236354647626
],
[
0.30022530238121103,
0.009784893224649358,
0.033984881867933914
],
[
0.1666447821616677,
-0.7893047463778176,
-1.7756689901111011
],
[
-1.0686823221677795,
0.3541862923519923,
-0.7753024772283161
],
[
-0.48591212984770726,
-0.5540458098963194,
-0.30448279010217133
]
] | null | [] | null | null | null | -50,080.982765 | null | 1.750869 | 4.871918 | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} | MD_8281391655852507181021651 | 2024-08-16T14:12:06 | 11554535590280855477815840412198579641252641840469131285293586362684712304911636601886895996225834407668290026955957494882182504683924036829735323715710462 | PO_1155453559028085547781584 | null | null | null | [
"md22_AT-AT_10466"
] | [
"DS_eqt5dbhsmm68_0"
] | 2023-12-02T04:20:44 | 10025621747516824541331244506241033664566820529682746449842345549599403683454016143011904521225549365509564491829755006614482722772001482920112023803545981 | CO_1002562174751682454133124 | MD22_AT_AT | [
"Stefan Chmiela",
"Valentin Vassilev-Galindo",
"Oliver T. Unke",
"Adil Kabylda",
"Huziel E. Sauceda",
"Alexandre Tkatchenko",
"Klaus-Robert Müller"
] | Dataset containing MD trajectories of AT-AT DNA base pairs from the MD22 benchmark set. {DESC} | [
"C",
"H",
"N",
"O"
] | 4 | 19,999 | 20,001 | 1,200,060 | 0 | 19,999 | 0 | 19,999 | 0 | 19,999 | -50,081.058815 | 0.225768 | 0 | 2023-12-01T23:24:59 | [
[
0,
0,
0
]
] | [
0
] | 2023 | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | CC0-1.0 | {'source-publication': 'https://doi.org/10.1126/sciadv.adf0873', 'source-data': 'http://sgdml.org/', 'other': None} | 10.60732/3e801453 | 10775358422582224270499042887942434282022649429522670162902419769876441891219243980389007507223712799641938009572539669549945113269428991556737039047300460 | DS_eqt5dbhsmm68_0 | MD22_AT_AT__Chmiela-Vassilev-Galindo-Unke-Kabylda-Sauceda-Tkatchenko-Müller__DS_eqt5dbhsmm68_0 |
C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | 4 | 60 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.896923,
-3.32495,
-5.21031
],
[
0.322173,
-3.5019,
-4.58625
],
[
0.709242,
-4.20595,
-3.49552
],
[
-0.354132,
-4.87061,
-2.95641
],
[
-1.63005,
-4.78579,
-3.40612
],
[
-1.87797,
-4.008,
-4.63245
],
[
-0.318283,
-5.77514,
-1.87647
],
[
-1.74602,
-6.04925,
-1.6836
],
[
-2.4558,
-5.5256,
-2.63721
],
[
-3.08599,
-3.98412,
-5.16144
],
[
1.04286,
-2.70291,
-4.9333
],
[
0.476296,
-6.18786,
-1.44433
],
[
-1.98206,
-6.53233,
-0.680147
],
[
-3.77095,
-4.29549,
-4.56097
],
[
-3.30055,
-3.39688,
-5.93675
],
[
-1.85683,
-1.12148,
-7.17377
],
[
-0.725329,
-0.352048,
-7.29818
],
[
-1.10842,
0.924304,
-7.7295
],
[
-2.46964,
1.23256,
-8.05034
],
[
-3.597,
0.49394,
-7.85257
],
[
-3.16018,
-0.831084,
-7.34028
],
[
-3.98909,
-1.77719,
-7.30279
],
[
0.40463,
-0.718742,
-7.12471
],
[
-4.9135,
0.528182,
-8.48223
],
[
-1.54877,
-2.03193,
-6.65286
],
[
-0.499356,
1.67416,
-7.72675
],
[
-2.6327,
2.33658,
-8.34408
],
[
-5.72198,
0.0181564,
-7.9879
],
[
-4.84675,
0.127657,
-9.5258
],
[
-5.24051,
1.52853,
-8.69028
],
[
-2.75023,
5.16778,
-5.61266
],
[
-1.5807,
5.77604,
-5.98977
],
[
-1.56572,
7.00102,
-6.42678
],
[
-2.82036,
7.52758,
-6.41857
],
[
-4.02332,
7.13908,
-5.91197
],
[
-3.84504,
5.83099,
-5.44153
],
[
-3.08829,
8.77883,
-7.01377
],
[
-4.40754,
9.05253,
-6.77972
],
[
-5.05084,
8.05058,
-6.16563
],
[
-4.75581,
5.27485,
-4.67609
],
[
-0.703381,
5.21015,
-6.22168
],
[
-2.36791,
9.30772,
-7.50538
],
[
-5.06476,
9.80463,
-7.09717
],
[
-5.60238,
5.87443,
-4.655
],
[
-4.93142,
4.20731,
-4.6198
],
[
-3.07384,
2.51625,
-4.18824
],
[
-1.78894,
1.87276,
-3.90973
],
[
-1.90087,
0.559694,
-3.42037
],
[
-3.12898,
-0.024948,
-3.28481
],
[
-4.31958,
0.551367,
-3.55253
],
[
-4.33922,
1.93755,
-4.09826
],
[
-5.41462,
2.46724,
-4.40337
],
[
-0.716516,
2.49009,
-4.151
],
[
-5.53318,
-0.223132,
-3.76628
],
[
-2.9071,
3.4737,
-4.64905
],
[
-1.01763,
0.169528,
-3.14655
],
[
-3.20061,
-0.940377,
-2.72562
],
[
-5.75193,
-0.378018,
-4.78534
],
[
-6.37085,
0.351003,
-3.42603
],
[
-5.55875,
-1.26612,
-3.32722
]
] | [
false,
false,
false
] | [
0,
0,
0
] | 0 | 9248323170533166372562400960538656919623888495295424232452753267836831639642483193408281662637986954474199052175458940378269333306266724274049430510269203 | 1 | FHI-aims | DFT-PBE+MBE | null | [
[
1.4466134968926194,
-0.7180618600795332,
1.0291299230000484
],
[
1.0091737623849955,
2.112638432291441,
0.16303818964025535
],
[
-0.9941350911522698,
0.19675681591023964,
-1.0789943060753406
],
[
3.1052991439110906,
-0.6401842658844578,
0.40806966057679145
],
[
-0.6140487204635702,
0.8420181510793789,
-1.8479742969549502
],
[
0.3018891830478768,
-1.0020750585764684,
1.4905803618374311
],
[
-3.4967989467464258,
1.6636291548631383,
-1.371710680225125
],
[
2.747011908253219,
-0.7602334511228601,
1.2564922561612488
],
[
-1.9956984533027113,
-0.2521995573113041,
1.1092667870083448
],
[
0.7684856400951429,
0.05377712617024267,
-0.6078433171953953
],
[
-0.24697331550920457,
-1.2313454123092948,
0.05725406002099224
],
[
0.6739215387191193,
-0.13754746844436963,
0.493197299303007
],
[
-0.33799413595551075,
0.3317835289948678,
-1.7071623787689438
],
[
-2.2952837015103498,
-0.9183476467652031,
1.1853404344811553
],
[
-0.4616065496114248,
0.7589151823642821,
-0.90276692423372
],
[
2.441594188070951,
-2.3799000774515773,
2.0984713795471173
],
[
-1.340701009525811,
1.7328816287923856,
-0.8011561559738499
],
[
-3.6867554038829753,
-1.3258574767606377,
-0.3731186264739522
],
[
0.13447338711885662,
3.3034123889913407,
0.18048617048569807
],
[
3.223149769081733,
-2.142295142949057,
0.6686918277887078
],
[
-3.059428594805043,
-1.3823999318366214,
-1.4145891061620317
],
[
0.47971106298992244,
0.29090722373505157,
0.902697541667479
],
[
1.1529474488674123,
-0.3605872677287589,
0.42089112517707983
],
[
-0.31345438955816507,
0.6986390779424574,
-1.596276028684737
],
[
-0.8482712548618443,
1.003432355028557,
-0.859866816244863
],
[
1.791804773172512,
1.6222337812796321,
-0.03156317012150139
],
[
0.6549974437769003,
-1.5556785546130019,
0.011021073734543568
],
[
-0.09153902148791825,
-0.44733542301773954,
0.5487467163996669
],
[
0.051773270928996265,
-0.2948763401650729,
0.6015511857194192
],
[
-0.2590215981369454,
1.0610589127020553,
0.172878372097378
],
[
3.863628910872714,
-1.909282467049609,
0.07190202067757362
],
[
-2.3756026947550284,
-0.783476610813578,
-0.8195728909004317
],
[
-0.5531308273040169,
1.5376824514942555,
-0.38342237120177225
],
[
1.7452273891728847,
3.0944364358839915,
-1.5553880151168675
],
[
0.14472639584511288,
-0.1694816618388445,
-0.5837111933747152
],
[
-1.3976640964096299,
0.28147769934186767,
0.9433730711262354
],
[
0.2949370499105337,
-0.011884062766269275,
0.3542847288678466
],
[
-0.5146321758610701,
-2.2695471058453474,
0.530846014309502
],
[
1.2071222238704236,
-0.26608084061092296,
0.5346273641696337
],
[
-3.4919248214679994,
-1.3175922785571847,
0.9256501618620628
],
[
0.589838541255869,
-0.7908398356558988,
0.6186713339393735
],
[
-0.3452090555624915,
0.11119987255540821,
0.16440459255416306
],
[
0.022997718862640612,
1.6956405363625564,
-0.8600402726604653
],
[
0.27635553138912955,
-0.8953690081082787,
0.2361531043039286
],
[
0.120249527398423,
1.517479115486969,
-0.039905339609378004
],
[
1.5926551260090376,
-0.037609253671945495,
-0.12788291060804446
],
[
0.2507923921397298,
1.7872428694421694,
-1.062789140447689
],
[
-0.23296280717996193,
2.097656134393786,
-0.5581784089980458
],
[
-0.17245904121265923,
-0.22198865340583882,
1.0738773418150707
],
[
1.1217383032901553,
1.0254266285269378,
-1.60819248443662
],
[
0.501171958010326,
-1.309079904961498,
0.6487226579424845
],
[
0.5148012958662825,
0.9018649508725876,
-0.3040673619868036
],
[
-2.240696967520283,
-1.7564196643896277,
0.7670502882560333
],
[
-0.7639801096998712,
-1.4832084641743304,
1.8191761955545664
],
[
-0.2770415515128369,
-0.6625514706763836,
0.25509411124666864
],
[
0.25108726804625386,
-0.5808231440549357,
0.21320048410934458
],
[
0.5588115249149945,
-0.8746062751606747,
-0.20083781172832446
],
[
0.035321623734773606,
-0.09607750860215433,
-1.800347501640929
],
[
-0.9007678390439026,
0.23869814356185437,
0.5624497732322543
],
[
0.2334588925285847,
1.023978267456658,
-0.019934044922063698
]
] | null | [] | null | null | null | -50,080.473306 | null | 1.953309 | 4.310239 | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} | MD_8281391655852507181021651 | 2024-08-16T14:49:30 | 2805210392888083271076332621678707950557721299921043860083175523153980758677078381799852862165070001618596877625544126460582486743368770901041207481117928 | PO_2805210392888083271076332 | null | null | null | [
"md22_AT-AT_8537"
] | [
"DS_eqt5dbhsmm68_0"
] | 2023-12-02T04:20:44 | 10025863707747777038769076275740630836146563065588424209188529089914031405438872939390078044064332777207419928064643222407484293658619646640119318448979046 | CO_1002586370774777703876907 | MD22_AT_AT | [
"Stefan Chmiela",
"Valentin Vassilev-Galindo",
"Oliver T. Unke",
"Adil Kabylda",
"Huziel E. Sauceda",
"Alexandre Tkatchenko",
"Klaus-Robert Müller"
] | Dataset containing MD trajectories of AT-AT DNA base pairs from the MD22 benchmark set. {DESC} | [
"C",
"H",
"N",
"O"
] | 4 | 19,999 | 20,001 | 1,200,060 | 0 | 19,999 | 0 | 19,999 | 0 | 19,999 | -50,081.058815 | 0.225768 | 0 | 2023-12-01T23:24:59 | [
[
0,
0,
0
]
] | [
0
] | 2023 | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | CC0-1.0 | {'source-publication': 'https://doi.org/10.1126/sciadv.adf0873', 'source-data': 'http://sgdml.org/', 'other': None} | 10.60732/3e801453 | 10775358422582224270499042887942434282022649429522670162902419769876441891219243980389007507223712799641938009572539669549945113269428991556737039047300460 | DS_eqt5dbhsmm68_0 | MD22_AT_AT__Chmiela-Vassilev-Galindo-Unke-Kabylda-Sauceda-Tkatchenko-Müller__DS_eqt5dbhsmm68_0 |
C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | 4 | 60 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-5.59127,
-3.41458,
-7.02029
],
[
-6.44915,
-3.61583,
-6.07121
],
[
-7.57105,
-4.40749,
-5.96473
],
[
-7.69678,
-5.23202,
-7.00401
],
[
-6.76172,
-5.10847,
-8.1942
],
[
-5.90986,
-4.04438,
-8.21748
],
[
-8.60958,
-6.20673,
-7.43067
],
[
-8.32387,
-6.59682,
-8.76997
],
[
-7.14764,
-6.11971,
-9.19773
],
[
-5.2772,
-3.51595,
-9.29485
],
[
-6.39613,
-3.11281,
-5.05808
],
[
-9.45949,
-6.06605,
-6.9215
],
[
-8.9646,
-7.46485,
-9.13121
],
[
-5.66061,
-3.80001,
-10.2164
],
[
-4.63211,
-2.76225,
-9.2105
],
[
-3.46925,
-1.17069,
-6.74635
],
[
-2.91804,
-0.836382,
-5.55778
],
[
-1.78853,
-0.0284125,
-5.65166
],
[
-1.30313,
0.594812,
-6.72623
],
[
-1.89889,
0.441394,
-7.98991
],
[
-2.96386,
-0.597234,
-7.9843
],
[
-3.45172,
-1.05798,
-9.04091
],
[
-3.27382,
-1.17955,
-4.41094
],
[
-1.12271,
0.984856,
-9.22443
],
[
-4.19582,
-1.98739,
-6.80897
],
[
-1.34664,
0.0125465,
-4.73271
],
[
-0.408003,
1.24295,
-6.7998
],
[
-0.891638,
0.090344,
-9.8612
],
[
-0.305749,
1.55269,
-8.80839
],
[
-1.65438,
1.7886,
-9.79439
],
[
-1.26738,
4.60331,
-3.71787
],
[
-2.05926,
4.27207,
-4.80871
],
[
-2.39222,
4.96862,
-5.84254
],
[
-1.8588,
6.26354,
-5.73721
],
[
-1.22372,
6.86068,
-4.68292
],
[
-0.872955,
5.98033,
-3.61059
],
[
-1.99735,
7.24078,
-6.67659
],
[
-1.39455,
8.36938,
-6.1287
],
[
-0.870425,
8.24153,
-4.9093
],
[
-0.229319,
6.53559,
-2.56415
],
[
-2.54432,
3.25547,
-4.83107
],
[
-2.17778,
7.16611,
-7.65603
],
[
-1.20009,
9.22285,
-6.76157
],
[
-0.271605,
7.58151,
-2.49649
],
[
0.131251,
5.96415,
-1.77595
],
[
0.179648,
2.8399,
-2.19698
],
[
0.143102,
1.54999,
-2.46579
],
[
0.878541,
0.656022,
-1.59585
],
[
1.51966,
1.24218,
-0.508535
],
[
1.53938,
2.59645,
-0.179325
],
[
0.697264,
3.44605,
-1.00048
],
[
0.508164,
4.64886,
-0.744227
],
[
-0.416423,
1.11873,
-3.38953
],
[
2.39044,
3.24062,
0.983872
],
[
-0.480288,
3.41744,
-2.76979
],
[
1.23721,
-0.188947,
-1.90282
],
[
2.03526,
0.573966,
0.197014
],
[
3.15869,
3.92809,
0.753153
],
[
2.92569,
2.37884,
1.46933
],
[
1.73967,
3.78927,
1.65949
]
] | [
false,
false,
false
] | [
0,
0,
0
] | 0 | 822037506147203774737168863575189135775492582035313082784528859914926244864030209723213739501895813584879269181501281970690169399513656944695338703744625 | 1 | FHI-aims | DFT-PBE+MBE | null | [
[
-0.4386235745441104,
-0.03181221017020249,
-1.0736258300124473
],
[
-1.7873165884188007,
-0.05478187245761942,
3.6891014019039967
],
[
-0.3176784869191218,
-0.7800681922469913,
-0.5962477558123768
],
[
2.886162981259833,
0.45986764904501093,
-3.9471134837021364
],
[
-3.4053223695681245,
-3.4415010414523897,
0.5547396355587288
],
[
2.357138259314156,
1.4913565792972518,
-0.054551175424868266
],
[
0.9382864617386957,
1.7924595711414106,
0.7763258700803701
],
[
0.9977906851110897,
-0.41410984660910505,
1.3752405182826333
],
[
-1.3619667660786616,
1.6163102446868114,
1.0639599712530048
],
[
-1.730340492303811,
-2.0582294911273666,
-1.195045320934108
],
[
0.8714406955759313,
0.04588746110656874,
-1.2455514927471292
],
[
-1.2450137778587616,
-0.8710157273577054,
-0.13823218764496004
],
[
1.1229611710201521,
1.1897418910270656,
-0.083478935495915
],
[
0.7456804578538209,
0.33977206421543504,
0.802478761142818
],
[
0.6919610059417661,
1.1063440464054448,
0.12228937484590692
],
[
-0.03999835561224478,
-0.09659484236168842,
-1.4354645857797774
],
[
-0.19251667383083965,
-0.3485077629462096,
2.058047361890984
],
[
0.5279102644754318,
0.08710113909473154,
1.35015004776575
],
[
-0.3841994559436709,
0.4607652859957533,
-3.267329118135657
],
[
0.33889697659872114,
-0.7027933590961343,
1.721832455118515
],
[
-0.7467645604513358,
-0.6415589079781066,
-1.5204365473729895
],
[
0.26201502222920336,
0.22753015224329562,
0.5454944086071224
],
[
-0.004206678000419918,
-0.08775246793531846,
-1.476829604490553
],
[
-2.0778777666047255,
-0.6045129540158298,
0.48006664864190735
],
[
0.8928668993132144,
1.3408441110686826,
-0.0012133970097048393
],
[
0.23059946351737962,
0.6203321791187661,
0.0009524535144830196
],
[
-0.25395753808343413,
-0.446563541968309,
1.2664139631337046
],
[
0.23711925653883378,
0.9958176183836127,
0.18420724424140794
],
[
1.0213764212226224,
-0.25304472369632663,
0.0013527735760517359
],
[
-0.1968652261699911,
-0.8820041912861158,
0.06594769557098318
],
[
-0.04983012543321068,
2.3169093801255753,
-0.3592742026626488
],
[
0.46650669335219175,
-1.6074032577456292,
1.8106464763173196
],
[
0.6903738797390043,
3.029884630817569,
-0.901531047272553
],
[
-1.5385020330579768,
-1.7723819910354364,
-1.1299904922624382
],
[
0.98318999132776,
0.13955089004457705,
1.3171846559805191
],
[
-0.8437613880561827,
-0.9550770427690055,
-0.2728378352807134
],
[
0.7932291977808213,
1.4593191793354936,
0.7414914854170236
],
[
0.8016201518855862,
0.23837985103922404,
-0.06590476510812157
],
[
-1.5294996450882135,
-2.277313616853944,
-1.0644196307543514
],
[
-0.1316369410827188,
0.3777924095923582,
0.12783044004232472
],
[
0.8934089506119718,
0.5715952627448895,
0.5433739039263834
],
[
-0.4462253019578844,
-0.3317757234561657,
-0.5778223480650145
],
[
-0.25167875442345794,
0.3662562570316834,
-0.05987065005035403
],
[
0.2851085757614643,
-1.4161111862089424,
-0.266593404319028
],
[
-0.377487559941937,
-0.00265569144184896,
-0.20431040916868395
],
[
0.5430920372510295,
2.2335592360182455,
2.8026957540719706
],
[
2.8761111819756753,
-1.4122691266033498,
3.0360510063922335
],
[
-0.4511124364674813,
4.3710149449719955,
2.0792220538256436
],
[
0.6968221219890225,
0.716734918500175,
0.928442810153261
],
[
0.3866157038130119,
-0.4095579166226597,
-0.07445616639731857
],
[
0.41926020122937846,
0.42696253336420187,
-0.6402883397338192
],
[
-0.01742465095754417,
-0.6691948513939546,
-0.1601397329355397
],
[
-2.8377209407924804,
-2.4043487592307318,
-4.802878055718004
],
[
-1.4480445123213392,
-2.8439827173957255,
-0.30765790978977275
],
[
-0.18901805792813975,
0.6633233517258142,
-0.331434447958468
],
[
0.2922879368032465,
-2.1089004465352095,
-0.9948332532250694
],
[
0.04220949127013602,
-0.13157970046557002,
-0.5086435931123982
],
[
0.860816490120286,
0.8960281424875678,
-1.2247323864644544
],
[
-0.5818378640862096,
0.662430051185462,
0.1109128021875863
],
[
-0.2764327194940726,
-0.18649470072216426,
0.42630946995945895
]
] | null | [] | null | null | null | -50,080.396657 | null | 1.911412 | 6.074635 | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} | MD_8281391655852507181021651 | 2024-08-16T14:34:19 | 6593726357602573129620877216275840559968271224137208940369313509277943089708436321764695386070039809496437409155344164776263123046996659294477409181114555 | PO_6593726357602573129620877 | null | null | null | [
"md22_AT-AT_12576"
] | [
"DS_eqt5dbhsmm68_0"
] | 2023-12-02T04:20:43 | 1003350643122418216565779892401829517952738797739940362774360914872830491703813457098601762770088056125733603316577332460637086547900060145206779348362429 | CO_1003350643122418216565779 | MD22_AT_AT | [
"Stefan Chmiela",
"Valentin Vassilev-Galindo",
"Oliver T. Unke",
"Adil Kabylda",
"Huziel E. Sauceda",
"Alexandre Tkatchenko",
"Klaus-Robert Müller"
] | Dataset containing MD trajectories of AT-AT DNA base pairs from the MD22 benchmark set. {DESC} | [
"C",
"H",
"N",
"O"
] | 4 | 19,999 | 20,001 | 1,200,060 | 0 | 19,999 | 0 | 19,999 | 0 | 19,999 | -50,081.058815 | 0.225768 | 0 | 2023-12-01T23:24:59 | [
[
0,
0,
0
]
] | [
0
] | 2023 | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | CC0-1.0 | {'source-publication': 'https://doi.org/10.1126/sciadv.adf0873', 'source-data': 'http://sgdml.org/', 'other': None} | 10.60732/3e801453 | 10775358422582224270499042887942434282022649429522670162902419769876441891219243980389007507223712799641938009572539669549945113269428991556737039047300460 | DS_eqt5dbhsmm68_0 | MD22_AT_AT__Chmiela-Vassilev-Galindo-Unke-Kabylda-Sauceda-Tkatchenko-Müller__DS_eqt5dbhsmm68_0 |
C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | 4 | 60 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-6.87316,
0.158274,
-8.21878
],
[
-7.34091,
0.436792,
-6.98132
],
[
-8.39312,
1.17306,
-6.59198
],
[
-8.83263,
1.8978,
-7.63433
],
[
-8.42199,
1.74065,
-9.00887
],
[
-7.45766,
0.770516,
-9.27749
],
[
-9.93835,
2.67062,
-7.67918
],
[
-10.043,
3.11563,
-8.92932
],
[
-9.15543,
2.57714,
-9.80474
],
[
-7.03574,
0.339024,
-10.5054
],
[
-6.82292,
0.033584,
-6.14417
],
[
-10.3323,
2.97853,
-6.82921
],
[
-10.7232,
3.85676,
-9.24234
],
[
-7.24839,
0.829637,
-11.331
],
[
-6.66413,
-0.569252,
-10.6533
],
[
-4.10172,
-0.696067,
-7.68908
],
[
-3.51939,
-0.0758076,
-6.60833
],
[
-2.16332,
-0.153779,
-6.5401
],
[
-1.44752,
-0.868038,
-7.46725
],
[
-2.07115,
-1.30564,
-8.65488
],
[
-3.54483,
-1.39715,
-8.78008
],
[
-4.15227,
-2.04697,
-9.56537
],
[
-4.26517,
0.281353,
-5.69407
],
[
-1.17306,
-2.00141,
-9.69666
],
[
-5.12984,
-0.500905,
-7.82406
],
[
-1.74073,
-0.00744112,
-5.62835
],
[
-0.365702,
-0.855601,
-7.29343
],
[
-0.731521,
-1.17745,
-10.3449
],
[
-1.84459,
-2.74142,
-10.1711
],
[
-0.370849,
-2.54352,
-9.28414
],
[
1.74661,
1.24362,
-3.17584
],
[
2.42911,
0.72773,
-4.23113
],
[
3.66678,
1.16679,
-4.73089
],
[
4.20957,
2.02746,
-3.82914
],
[
3.6404,
2.49266,
-2.65821
],
[
2.34454,
2.14886,
-2.35357
],
[
5.39637,
2.59817,
-3.93914
],
[
5.58004,
3.40455,
-2.73729
],
[
4.50778,
3.32072,
-1.8995
],
[
1.74697,
2.57978,
-1.25978
],
[
1.92974,
-0.024372,
-4.84623
],
[
6.17158,
2.4853,
-4.55855
],
[
6.44061,
3.99496,
-2.5601
],
[
2.28047,
3.10461,
-0.686748
],
[
0.817655,
2.25374,
-0.872825
],
[
-1.26375,
0.406507,
-1.78895
],
[
-1.87318,
0.219375,
-2.99577
],
[
-3.26621,
0.117667,
-2.92167
],
[
-3.91743,
0.417141,
-1.77723
],
[
-3.33431,
0.93132,
-0.596986
],
[
-1.9187,
0.974369,
-0.521677
],
[
-1.22677,
1.44748,
0.318112
],
[
-1.27628,
0.116762,
-4.03606
],
[
-4.28424,
1.47689,
0.452369
],
[
-0.272592,
0.317614,
-1.68201
],
[
-3.74915,
-0.112578,
-3.83529
],
[
-5.0183,
0.291574,
-1.86205
],
[
-5.3416,
1.50874,
0.217376
],
[
-4.00428,
2.52719,
0.786646
],
[
-4.20498,
0.912405,
1.46745
]
] | [
false,
false,
false
] | [
0,
0,
0
] | 0 | 9511274706754871124831162661167774777047038669915175812510183515453014128587954179658057386349508730029359127188600920278575839287208434230307441445179582 | 1 | FHI-aims | DFT-PBE+MBE | null | [
[
-0.4385064914635788,
0.4150742642798542,
0.8691727529419303
],
[
-0.4510300446700701,
-0.05052351745458117,
-0.12547230007221047
],
[
0.340203537049246,
0.8447500896251162,
-0.6646979938194632
],
[
0.7614216275697363,
-2.5607197178962706,
-0.798315807168361
],
[
-0.25677143478554365,
0.8511939954647444,
0.9988140779631438
],
[
1.111183480400751,
-1.114917129746592,
-0.18993390780252029
],
[
0.9808613389482982,
-0.15319887446521077,
0.559067373128008
],
[
0.970471299653716,
-0.1199845727235904,
-2.932150613446412
],
[
-1.3631809609878784,
0.5399524761286265,
0.9732812935864745
],
[
-0.4268059889491207,
0.7088296423590967,
0.8456607358070287
],
[
0.7501729790179222,
-0.8085974362031916,
0.45580009609913535
],
[
-0.9904708243726698,
0.684723537000757,
0.8982267025553277
],
[
-0.9329873682420433,
0.7862302314112657,
-0.16724103859030084
],
[
-0.6552272735275735,
0.8241347946307742,
-0.9498343226074237
],
[
0.6504875769712387,
-0.8403312874376457,
0.41920773066365885
],
[
-1.6637896020475706,
0.3904794454705548,
-1.4531874950439496
],
[
-0.748681253843742,
-1.655463694098657,
-0.15707866084119684
],
[
0.18639973333462193,
-0.4075722743050516,
-0.493197299303007
],
[
-1.5922301577908118,
0.5808751809796164,
-2.2699070279077227
],
[
2.618870981226966,
-0.9939919896093979,
1.0514017267633933
],
[
3.416592700171889,
1.8831599308598914,
3.203041834103028
],
[
-1.8783074876334152,
-1.167691244193614,
-2.1024261858228512
],
[
0.02288800767977211,
0.9699769488692493,
1.1104939911487315
],
[
-1.8936974081077356,
1.7048033715167517,
-0.3804749130596489
],
[
0.40539236080196883,
-0.21608246245457804,
0.29294316841318446
],
[
0.09980682153760537,
0.4018443098208222,
0.8451013388667109
],
[
-0.21141475031071813,
-0.3212326088748145,
-0.1749546453921384
],
[
-0.622881988428121,
-1.1829901000497434,
0.04347771785281278
],
[
0.43596969138539404,
0.45455554631718836,
-0.6576122992421061
],
[
1.2111680947643488,
-0.6429378864821454,
0.8976196051007195
],
[
0.12129763778970036,
-0.8393035581752017,
-0.3324335569123377
],
[
1.2734346115552104,
2.059586787579455,
-0.2929375310796774
],
[
-1.7619529240473435,
-0.7800204917327007,
1.671421684334075
],
[
-1.575808171643657,
-1.5390137294840036,
-1.7394426177125455
],
[
1.192538875728654,
1.3432334731936055,
1.6228061874511202
],
[
-0.5560709135484772,
-2.08331996164425,
-1.3701278904327534
],
[
2.4478863195469267,
3.0529283156303437,
2.8680628042917253
],
[
-2.9026196586901083,
-1.7968219999938104,
-0.05907101597442709
],
[
1.3483461010434852,
-0.27993784001235755,
-2.8332327560387682
],
[
-4.036222380807466,
-1.6858662673433629,
-0.26459822189856175
],
[
-0.09010280236673061,
0.028275347127862307,
0.18357629652965432
],
[
0.08251711967139984,
-0.46540524511311676,
-0.8117196516840343
],
[
0.9039811191429364,
0.3952846218237795,
0.05802203830107174
],
[
2.0584159567741396,
2.2907694982942974,
2.4792038753839356
],
[
1.382083373878147,
0.31148479195900014,
-0.8855383657540142
],
[
-1.8299478389634736,
0.7465694219837831,
2.251780832477275
],
[
-0.5989146482022631,
-0.07194104837108416,
1.4334915190523
],
[
0.3277419945113325,
-0.34195457956475195,
-0.42777821215857204
],
[
-0.525000533103702,
0.6634577804479062,
1.054242075568882
],
[
-2.6420057306579325,
-0.7765600362414334,
-1.6056990484623361
],
[
-0.5358285498476801,
-1.1375228371099713,
-3.4790890467134234
],
[
1.9197939258351129,
0.882598279509554,
2.0466469389755186
],
[
1.2350833980655258,
-0.4167927837174347,
-1.7535272786594582
],
[
1.4882690550995297,
0.19816875113324295,
2.6188406263542356
],
[
0.8640731343232204,
0.14187217052637582,
-0.6379249960712369
],
[
0.30918519352915164,
0.5808101348237654,
0.7033397468052817
],
[
0.6163426815599116,
0.26465372795155445,
0.1990702908533363
],
[
-0.21514926693863726,
-0.21616181876471613,
-0.5842532446734725
],
[
-0.09695693262925836,
-0.8473822907318822,
-0.6048425212054742
],
[
-0.04029774138557447,
0.513968705071391,
-1.4550998520259657
]
] | null | [] | null | null | null | -50,081.425269 | null | 1.922335 | 5.04766 | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} | MD_8281391655852507181021651 | 2024-08-16T15:20:07 | 5242394867941060569800443610976443352203792261577852103327705968054898702827119486266300774701972692007195386995368039506203320794757978707535340423665437 | PO_5242394867941060569800443 | null | null | null | [
"md22_AT-AT_19815"
] | [
"DS_eqt5dbhsmm68_0"
] | 2023-12-02T04:20:45 | 10039124258110219079981716580617003452642048193486980543215967086252918065659012074345703968419016044639732530228278420559500303930401384283640566902174453 | CO_1003912425811021907998171 | MD22_AT_AT | [
"Stefan Chmiela",
"Valentin Vassilev-Galindo",
"Oliver T. Unke",
"Adil Kabylda",
"Huziel E. Sauceda",
"Alexandre Tkatchenko",
"Klaus-Robert Müller"
] | Dataset containing MD trajectories of AT-AT DNA base pairs from the MD22 benchmark set. {DESC} | [
"C",
"H",
"N",
"O"
] | 4 | 19,999 | 20,001 | 1,200,060 | 0 | 19,999 | 0 | 19,999 | 0 | 19,999 | -50,081.058815 | 0.225768 | 0 | 2023-12-01T23:24:59 | [
[
0,
0,
0
]
] | [
0
] | 2023 | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | CC0-1.0 | {'source-publication': 'https://doi.org/10.1126/sciadv.adf0873', 'source-data': 'http://sgdml.org/', 'other': None} | 10.60732/3e801453 | 10775358422582224270499042887942434282022649429522670162902419769876441891219243980389007507223712799641938009572539669549945113269428991556737039047300460 | DS_eqt5dbhsmm68_0 | MD22_AT_AT__Chmiela-Vassilev-Galindo-Unke-Kabylda-Sauceda-Tkatchenko-Müller__DS_eqt5dbhsmm68_0 |
C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | 4 | 60 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-5.49813,
-3.48696,
-7.07155
],
[
-5.41799,
-3.76588,
-5.78235
],
[
-6.25223,
-4.38367,
-4.9485
],
[
-7.29765,
-4.89871,
-5.56038
],
[
-7.57536,
-4.78848,
-7.0128
],
[
-6.67825,
-3.89658,
-7.72191
],
[
-8.34499,
-5.56843,
-5.1134
],
[
-9.12752,
-5.93694,
-6.23589
],
[
-8.687,
-5.5296,
-7.35016
],
[
-6.77007,
-3.48641,
-8.98962
],
[
-4.45634,
-3.46235,
-5.38218
],
[
-8.36709,
-6.05883,
-4.22407
],
[
-9.99772,
-6.55036,
-5.92555
],
[
-7.37318,
-4.19011,
-9.50008
],
[
-5.97368,
-3.01596,
-9.44836
],
[
-3.42881,
-1.49516,
-8.00964
],
[
-3.00793,
-0.623272,
-7.05196
],
[
-2.21061,
0.339493,
-7.60655
],
[
-1.8899,
0.274664,
-8.90666
],
[
-2.47291,
-0.503497,
-9.89165
],
[
-3.40641,
-1.52374,
-9.41671
],
[
-4.12622,
-2.17743,
-10.1102
],
[
-3.24555,
-0.662478,
-5.83041
],
[
-2.04587,
-0.376796,
-11.4202
],
[
-3.98729,
-2.34968,
-7.5757
],
[
-1.77837,
1.03489,
-6.99608
],
[
-1.18858,
1.16721,
-9.06186
],
[
-2.3726,
0.518636,
-11.9543
],
[
-2.22039,
-1.25034,
-11.97
],
[
-0.926928,
-0.282617,
-11.3143
],
[
0.813296,
4.98603,
-3.36881
],
[
1.36247,
5.35039,
-4.57391
],
[
2.27541,
6.2759,
-4.74779
],
[
2.74638,
6.91324,
-3.63511
],
[
2.31222,
6.50271,
-2.37729
],
[
1.31872,
5.6043,
-2.23964
],
[
3.55414,
7.97418,
-3.44154
],
[
3.66908,
8.10848,
-2.04514
],
[
2.95752,
7.22447,
-1.38467
],
[
0.601383,
5.52158,
-1.09578
],
[
0.992416,
4.63577,
-5.40601
],
[
4.30538,
8.32899,
-4.03795
],
[
4.31265,
8.81883,
-1.48845
],
[
1.06687,
6.04534,
-0.358931
],
[
-0.225306,
4.91228,
-1.03467
],
[
-1.39015,
3.15022,
-3.34934
],
[
-1.756,
2.31339,
-4.43954
],
[
-2.68455,
1.32166,
-4.16001
],
[
-3.5062,
1.3182,
-3.03835
],
[
-3.22119,
2.15265,
-1.97389
],
[
-1.99233,
3.06598,
-2.14317
],
[
-1.59105,
3.69423,
-1.10567
],
[
-1.08992,
2.26707,
-5.52255
],
[
-4.10119,
2.49485,
-0.72595
],
[
-0.518008,
3.70752,
-3.40258
],
[
-2.67766,
0.642289,
-4.97989
],
[
-4.24019,
0.536307,
-3.01941
],
[
-3.28975,
2.51258,
0.0636409
],
[
-4.8238,
1.64278,
-0.558347
],
[
-4.56914,
3.44728,
-0.765064
]
] | [
false,
false,
false
] | [
0,
0,
0
] | 0 | 9364712030278893846304921281563037246054540411788781972425219698980884600256484196323072670990382755853467221914472919235634514721806828044424139310280273 | 1 | FHI-aims | DFT-PBE+MBE | null | [
[
-2.1650135969825777,
-0.4418064997704139,
-0.5102697470086706
],
[
1.0742806279813462,
0.15333373682834162,
0.4638267917311351
],
[
0.3278790250796584,
-0.13410522587674056,
0.7726529304799898
],
[
0.4868964950062507,
1.4419215008505755,
-3.6617169702907724
],
[
2.029444398958153,
1.2307383148546864,
0.8521393329297773
],
[
1.6774362855450875,
-0.6096819552007805,
1.4206470714769444
],
[
-1.3009881631736475,
-1.3662424667232602,
0.46952917139406314
],
[
-1.2035490217090146,
-1.6542017986751496,
3.593652672808401
],
[
0.36958618657021,
1.3526695022023745,
-1.841439326497131
],
[
-1.8339807006262288,
-1.6321858431248184,
-1.2623897742917296
],
[
0.15176395626714015,
0.16719593992224424,
0.5784164362884527
],
[
-0.21444590117336962,
0.18881988397331406,
0.07688152072847873
],
[
0.2987431173098888,
0.24233292275080212,
-0.9929555875261736
],
[
0.8657599979649536,
1.5784837368543236,
-0.0601095862628463
],
[
-0.12807978363975311,
-0.40440973020758136,
0.16852158057848537
],
[
-2.4194828314920387,
-3.79093766350415,
2.0493051585446245
],
[
0.51169208961661,
0.3654136924928949,
-0.049978430668550705
],
[
-0.2958676435802405,
-0.571924829934534,
0.7364916042372851
],
[
0.9890571545855102,
2.376365902983679,
-1.9216672551236185
],
[
1.015413856936291,
0.4417587992561233,
-0.9470893748305161
],
[
2.0275277055657464,
3.5284287241315195,
0.8284148316857627
],
[
-1.6679612288428076,
-2.1477937113236516,
-0.9824354559198897
],
[
-0.18523800899112508,
-0.5550301750548629,
-0.6859290590891935
],
[
1.7099680362913123,
1.2093164475277933,
3.1525009710068868
],
[
0.32914785875978975,
1.5859770540083462,
-0.9106375090916776
],
[
0.19248761988122623,
0.2873769520365043,
0.35170066191641025
],
[
-0.6887217073803917,
-1.4012503078022092,
-0.78289553182131
],
[
-0.4228507490323476,
0.028050937890176732,
0.17208654356015315
],
[
-0.6377949037595351,
-1.427914895290684,
-0.7728914330514431
],
[
-0.6933226388042447,
-0.009685502698509197,
-0.4880716622219568
],
[
0.805258400202846,
0.3676439083565024,
-0.07668594861988708
],
[
-0.7517644416310741,
-1.921992485902873,
1.1372192883826673
],
[
1.2276117629634538,
1.444146079380676,
-1.148749803609835
],
[
-2.1863140448185487,
-2.550663582201723,
-1.0487348343735068
],
[
2.818939947393133,
1.896130134336559,
0.46410432199609897
],
[
-4.0971923108917006,
-1.7761026311501071,
-0.8439001531886645
],
[
1.6195148519650648,
1.1119727070917418,
0.7741620012957305
],
[
0.304165364861619,
-0.23574114531687293,
0.6970996522539864
],
[
-0.36593969907320906,
0.5321469374265198,
-0.07813691153640091
],
[
1.3491613461968166,
0.1539044084356734,
-0.3107783907064594
],
[
0.7097142700786689,
1.5656089344062376,
0.7766511008596246
],
[
-0.5851205267514845,
-0.11154808630972998,
-0.2291155438819013
],
[
-0.2504884097713867,
-0.20912512562476682,
-0.9100000567643388
],
[
-0.6304013240444839,
-0.30319747806255776,
0.45813308488898724
],
[
-0.0243931757261617,
-0.19583619598443006,
0.24635754523381617
],
[
-0.7732296730618677,
-1.2382836689333896,
-1.474327495695489
],
[
1.8917720418945496,
-0.9069515602601271,
-0.06322703169225995
],
[
0.5807580978990847,
1.249718783131976,
-0.6579028387382401
],
[
1.372499906916116,
0.6631975958245026,
0.6686528000951971
],
[
-0.15900576161853922,
1.5750796546981272,
-1.0423082741754388
],
[
-1.5145043379593883,
-0.17498977031629787,
3.2645885067691394
],
[
-0.2049547997526468,
-0.5895957022740257,
-1.9563021649090222
],
[
-1.264050619471122,
0.5194109001109155,
1.4228629771862646
],
[
2.3587730860312077,
-3.10457496337595,
-0.37395295183299965
],
[
0.4181674258110835,
0.6794374527352748,
-0.21441424537752218
],
[
-1.0569089679587687,
-0.17056663171843736,
1.1500420539060727
],
[
-0.6014601211012279,
-0.27217913454246345,
-0.053783197144788755
],
[
-1.1864071914371102,
0.07749512279867213,
-0.16373635171305492
],
[
0.5091205982553049,
0.9173025718611988,
0.030104791943220535
],
[
-0.5130970865829891,
0.9771320260128472,
-0.2602097745838217
]
] | null | [] | null | null | null | -50,081.555981 | null | 1.872636 | 4.942141 | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} | MD_8281391655852507181021651 | 2024-08-16T14:35:05 | 774936975738615196779167157402227187897329512596016900297771583235227027047046325539871644349209098722846318182507358220748744068068194452378227153458875 | PO_7749369757386151967791671 | null | null | null | [
"md22_AT-AT_14713"
] | [
"DS_eqt5dbhsmm68_0"
] | 2023-12-02T04:20:44 | 10048181169930690500792929542187309497190336593985338338055116430961257018564571832414575651529383137480010197803132616411847297230786124184892059833900914 | CO_1004818116993069050079292 | MD22_AT_AT | [
"Stefan Chmiela",
"Valentin Vassilev-Galindo",
"Oliver T. Unke",
"Adil Kabylda",
"Huziel E. Sauceda",
"Alexandre Tkatchenko",
"Klaus-Robert Müller"
] | Dataset containing MD trajectories of AT-AT DNA base pairs from the MD22 benchmark set. {DESC} | [
"C",
"H",
"N",
"O"
] | 4 | 19,999 | 20,001 | 1,200,060 | 0 | 19,999 | 0 | 19,999 | 0 | 19,999 | -50,081.058815 | 0.225768 | 0 | 2023-12-01T23:24:59 | [
[
0,
0,
0
]
] | [
0
] | 2023 | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | CC0-1.0 | {'source-publication': 'https://doi.org/10.1126/sciadv.adf0873', 'source-data': 'http://sgdml.org/', 'other': None} | 10.60732/3e801453 | 10775358422582224270499042887942434282022649429522670162902419769876441891219243980389007507223712799641938009572539669549945113269428991556737039047300460 | DS_eqt5dbhsmm68_0 | MD22_AT_AT__Chmiela-Vassilev-Galindo-Unke-Kabylda-Sauceda-Tkatchenko-Müller__DS_eqt5dbhsmm68_0 |
C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | 4 | 60 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-6.94972,
0.128988,
-7.98181
],
[
-7.53377,
0.466665,
-6.75349
],
[
-8.40822,
1.42089,
-6.46372
],
[
-8.87172,
1.98158,
-7.70195
],
[
-8.54351,
1.55008,
-8.98776
],
[
-7.37777,
0.79728,
-9.11533
],
[
-9.90552,
2.93845,
-7.81829
],
[
-10.0645,
2.98082,
-9.24499
],
[
-9.23216,
2.22075,
-9.91431
],
[
-6.79711,
0.492065,
-10.2999
],
[
-7.16982,
-0.199634,
-6.04895
],
[
-10.1545,
3.6366,
-7.16648
],
[
-10.7836,
3.62056,
-9.73049
],
[
-7.34368,
0.562628,
-11.1713
],
[
-5.94163,
-0.123325,
-10.3447
],
[
-4.20089,
-0.641872,
-7.94687
],
[
-3.75302,
-0.220821,
-6.74512
],
[
-2.39705,
-0.37017,
-6.42981
],
[
-1.64604,
-0.990214,
-7.29572
],
[
-2.08448,
-1.2987,
-8.58603
],
[
-3.46493,
-1.05386,
-9.01053
],
[
-3.93264,
-1.2625,
-10.1092
],
[
-4.55366,
0.235478,
-5.88359
],
[
-1.26873,
-2.11047,
-9.52643
],
[
-5.28798,
-0.634207,
-8.14359
],
[
-1.97163,
-0.119911,
-5.50223
],
[
-0.659788,
-1.40475,
-7.08174
],
[
-0.520268,
-1.62574,
-10.1026
],
[
-1.94252,
-2.4125,
-10.3853
],
[
-0.796725,
-2.95437,
-8.9363
],
[
1.7422,
1.27804,
-3.10571
],
[
2.39158,
0.897839,
-4.26156
],
[
3.67582,
1.00517,
-4.67314
],
[
4.45599,
1.87555,
-3.79171
],
[
3.75753,
2.47541,
-2.66907
],
[
2.43385,
2.124,
-2.21684
],
[
5.73627,
2.27549,
-3.75011
],
[
5.80837,
3.10482,
-2.63012
],
[
4.6569,
3.2496,
-2.06471
],
[
1.67631,
2.5571,
-1.15311
],
[
1.8403,
0.264712,
-4.93342
],
[
6.45878,
2.25094,
-4.44715
],
[
6.72277,
3.58381,
-2.44971
],
[
2.09364,
3.23136,
-0.615242
],
[
0.583579,
2.62402,
-1.16225
],
[
-1.26121,
0.608741,
-1.85974
],
[
-1.94179,
0.230777,
-2.91329
],
[
-3.2462,
0.687692,
-2.93685
],
[
-3.95674,
1.0285,
-1.83688
],
[
-3.313,
1.12095,
-0.633601
],
[
-1.84823,
0.968561,
-0.655237
],
[
-1.19138,
1.07134,
0.286228
],
[
-1.53106,
-0.369143,
-3.91308
],
[
-4.04226,
1.0985,
0.699911
],
[
-0.261592,
0.413558,
-2.10288
],
[
-3.72816,
0.0960952,
-3.57486
],
[
-5.08595,
0.892323,
-1.87839
],
[
-4.60862,
0.194455,
0.756771
],
[
-4.73208,
1.91066,
0.707319
],
[
-3.40523,
1.12756,
1.60529
]
] | [
false,
false,
false
] | [
0,
0,
0
] | 0 | 10558326314066867808219143186243186580013595739277046980515254610707245411565807479648745489508764780256045631592248279074410280851807593566562847027317240 | 1 | FHI-aims | DFT-PBE+MBE | null | [
[
-0.8993238143840129,
1.389906258221814,
-0.03459588209189327
],
[
0.5454813993759523,
0.6259998674985737,
-3.1045315992720504
],
[
-0.7745392689996657,
0.7506629933919992,
-2.6750274957782345
],
[
-0.25569427044465287,
-0.5398614115104353,
3.592789727140779
],
[
0.9973223527889633,
0.7590886387798843,
1.3106106578291892
],
[
0.463232703507697,
-2.7802244754306833,
0.9270985229323427
],
[
1.741871007530979,
-2.4674391939957045,
-3.390075550636676
],
[
0.05186303462407049,
0.8016114790648061,
0.8425645387885263
],
[
-1.6455766784093213,
0.7381307673647276,
-1.0369528073437155
],
[
0.7032270001351401,
-0.45272991754297337,
-0.7443188249913423
],
[
0.5578705238603517,
-0.8725204617630561,
2.039413806444899
],
[
-0.4641520225103896,
0.6650492430610578,
0.9024286842232953
],
[
-0.2495699580507721,
0.27870846766677576,
0.09686890349834017
],
[
0.40030878690170224,
0.29370377479560084,
0.7088773428733874
],
[
-1.0354263908864147,
0.5861482560139285,
0.25715824259233694
],
[
-2.5573416542024145,
0.05544664417041551,
-0.6576253084732763
],
[
-1.313663490743791,
1.1033866145194242,
3.0852649279090167
],
[
-1.1750891603190552,
1.0098198875331141,
0.8260037875088898
],
[
1.0456429737653945,
-2.0386505982162486,
-4.206274714253642
],
[
0.5537812888625258,
0.047472852745174425,
0.2204752461797081
],
[
2.4906129711201817,
-0.02364922115964312,
1.655550422306458
],
[
-1.1172848098195645,
-0.15268457619294973,
-1.6272249896385906
],
[
0.9655841651441192,
-0.4257864988664178,
-0.5811570476549702
],
[
-0.7297007855664523,
-1.4680136821675625,
-0.07468512886591369
],
[
1.2653732246400902,
0.6908552212923009,
1.0888553033023356
],
[
-1.0214024396849626,
-0.23359505581483256,
-0.0807890601309612
],
[
0.09200865473316168,
0.5289076388651454,
0.6600190070085891
],
[
1.2651607405309775,
1.0259903618776456,
-0.14369823294162978
],
[
0.36624975241609825,
-0.4970133404462591,
1.0802301830365073
],
[
-0.41587433199682017,
0.42263739764115665,
-1.0220355556019116
],
[
1.4589332388107783,
0.9208974560745579,
0.006012779918648455
],
[
1.0873939330008857,
-0.0928937160937728,
1.2892495002477569
],
[
1.6357070083615466,
2.2179351493828614,
1.6674061683128805
],
[
-5.465655019734671,
-2.7950029620400056,
-1.2587471895640796
],
[
0.42553975711522335,
-0.9415344331208502,
-0.37944935200239993
],
[
-1.9146552795228926,
-1.3375397663514574,
-3.086795680776707
],
[
-0.2489489840829156,
0.2706193277251591,
0.6105579100995725
],
[
-0.6065857581822781,
-0.29363005581896984,
-1.2778057132283904
],
[
0.8090570957045379,
1.6774319491346972,
2.8696976310087776
],
[
-1.9307997354050834,
-1.3337150523874253,
-1.6712915920223734
],
[
-0.7065747089562661,
-0.22904616131566036,
-0.20905314121229182
],
[
0.08299065568599431,
-0.4539224304002397,
-0.44542306603572335
],
[
1.1067039684678197,
0.8329030164394742,
0.6337880605591202
],
[
1.229008087109053,
2.0580039977870834,
1.8378357694629917
],
[
2.851922684819925,
-0.5990273948724046,
-0.3709404475350255
],
[
2.1338781703819514,
-0.5464093911994249,
-0.9977690030591395
],
[
-2.058168781381906,
0.6816230035718646,
-2.3369262504860893
],
[
-0.24701234320271515,
-0.5984723343424772,
-0.6152499061416167
],
[
-1.0945576829652635,
-0.9011754616205682,
2.1475465359314185
],
[
-0.2984755607888221,
-0.1788379008964365,
-0.3758562023531967
],
[
-3.4343936648230824,
-0.3181225353430639,
-3.1093927153193066
],
[
4.162520333417943,
0.8732749971709265,
5.839193410734381
],
[
1.0313761835820991,
-0.3149534866300086,
0.3408284137864535
],
[
1.1658222513154983,
0.2735069434038996,
-0.4121979232681279
],
[
-0.037745113409466055,
0.480188068132829,
1.305636795111791
],
[
-1.0406170741233156,
0.0671263319150013,
-1.4802900599818203
],
[
1.3362214975928797,
0.5760617654466504,
-0.25826055811349
],
[
-0.6002632718335715,
-0.8967696686642678,
0.0926682227534897
],
[
-0.7381220945439475,
0.8666749805572561,
0.3352535245889933
],
[
0.054548139937595226,
0.2134441903732659,
-0.6054192637873521
]
] | null | [] | null | null | null | -50,079.74939 | null | 2.110377 | 7.223944 | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} | MD_8281391655852507181021651 | 2024-08-16T14:17:30 | 8462197998732642134456838294780183241864570017831665910879844819892461724493918175986715213539234602202844881160869822672850029459306426835347268092475744 | PO_8462197998732642134456838 | null | null | null | [
"md22_AT-AT_19898"
] | [
"DS_eqt5dbhsmm68_0"
] | 2023-12-02T04:20:45 | 10057332257619795733446317766013808662933032200321779112268102146270467717115326929534514158559541608463324460107246776060201920351968050052629846029696731 | CO_1005733225761979573344631 | MD22_AT_AT | [
"Stefan Chmiela",
"Valentin Vassilev-Galindo",
"Oliver T. Unke",
"Adil Kabylda",
"Huziel E. Sauceda",
"Alexandre Tkatchenko",
"Klaus-Robert Müller"
] | Dataset containing MD trajectories of AT-AT DNA base pairs from the MD22 benchmark set. {DESC} | [
"C",
"H",
"N",
"O"
] | 4 | 19,999 | 20,001 | 1,200,060 | 0 | 19,999 | 0 | 19,999 | 0 | 19,999 | -50,081.058815 | 0.225768 | 0 | 2023-12-01T23:24:59 | [
[
0,
0,
0
]
] | [
0
] | 2023 | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | CC0-1.0 | {'source-publication': 'https://doi.org/10.1126/sciadv.adf0873', 'source-data': 'http://sgdml.org/', 'other': None} | 10.60732/3e801453 | 10775358422582224270499042887942434282022649429522670162902419769876441891219243980389007507223712799641938009572539669549945113269428991556737039047300460 | DS_eqt5dbhsmm68_0 | MD22_AT_AT__Chmiela-Vassilev-Galindo-Unke-Kabylda-Sauceda-Tkatchenko-Müller__DS_eqt5dbhsmm68_0 |
C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | 4 | 60 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.360829,
-1.04565,
-4.43651
],
[
-1.26257,
-1.39989,
-3.35024
],
[
-0.890679,
-1.85998,
-2.20938
],
[
0.409735,
-1.89302,
-1.9805
],
[
1.39418,
-1.56036,
-2.91256
],
[
1.00481,
-1.13812,
-4.21776
],
[
1.06809,
-2.40639,
-0.847531
],
[
2.48008,
-2.31588,
-1.25183
],
[
2.65948,
-1.86591,
-2.4313
],
[
1.77214,
-0.789072,
-5.24061
],
[
-2.34536,
-1.51114,
-3.56215
],
[
0.647404,
-2.96602,
-0.0730292
],
[
3.31095,
-2.76776,
-0.623142
],
[
2.81338,
-1.14187,
-5.07344
],
[
1.43872,
-1.05721,
-6.23767
],
[
-1.17575,
-0.25553,
-7.18257
],
[
-2.60712,
-0.239666,
-7.25376
],
[
-3.15651,
-0.755595,
-8.45739
],
[
-2.40459,
-1.00588,
-9.51348
],
[
-1.01161,
-1.13885,
-9.37184
],
[
-0.367902,
-0.906893,
-8.0874
],
[
0.807515,
-1.16894,
-7.86084
],
[
-3.28931,
0.261693,
-6.33001
],
[
-0.0937798,
-1.43257,
-10.5889
],
[
-0.809422,
0.0424584,
-6.24164
],
[
-4.1397,
-0.373724,
-8.55301
],
[
-2.76365,
-0.958527,
-10.5653
],
[
0.157136,
-2.44035,
-10.7194
],
[
0.842166,
-0.820593,
-10.6033
],
[
-0.670672,
-1.30851,
-11.5673
],
[
-5.5236,
2.93115,
-5.9172
],
[
-5.51667,
2.50907,
-7.17445
],
[
-6.54528,
2.17343,
-7.95859
],
[
-7.69712,
2.53832,
-7.41274
],
[
-7.89295,
3.10679,
-6.12219
],
[
-6.76001,
3.18494,
-5.2989
],
[
-8.95025,
2.36133,
-7.95585
],
[
-9.76371,
3.05963,
-7.08254
],
[
-9.23639,
3.48154,
-5.98773
],
[
-6.64951,
3.40238,
-3.97124
],
[
-4.50162,
2.53467,
-7.63825
],
[
-9.14221,
1.94334,
-8.84956
],
[
-10.6725,
3.40814,
-7.45039
],
[
-7.49692,
3.19267,
-3.41249
],
[
-5.80256,
3.1357,
-3.50728
],
[
-2.95668,
3.67607,
-4.03152
],
[
-1.91708,
3.59466,
-4.98663
],
[
-0.688625,
3.22407,
-4.42851
],
[
-0.614133,
2.67238,
-3.13962
],
[
-1.63022,
2.71526,
-2.25561
],
[
-2.92053,
3.2655,
-2.70296
],
[
-4.00129,
3.11472,
-2.17371
],
[
-2.0284,
3.69074,
-6.17245
],
[
-1.43248,
1.82585,
-0.976054
],
[
-3.90275,
3.83902,
-4.39515
],
[
-0.149381,
2.77656,
-5.14767
],
[
0.440136,
2.38004,
-2.9298
],
[
-1.03187,
2.40839,
-0.224524
],
[
-0.707794,
1.01571,
-1.04574
],
[
-2.40717,
1.25131,
-0.716609
]
] | [
false,
false,
false
] | [
0,
0,
0
] | 0 | 8150353309441906801358387168513466318305859849089050440419514788523159126955003399297478579328800232497898672459916535686748865053305500821117752446636019 | 1 | FHI-aims | DFT-PBE+MBE | null | [
[
-1.2053052679169887,
-0.32585999240204677,
2.092686608086778
],
[
1.604215996108936,
0.23575068541973107,
-3.777902413871632
],
[
-0.6439092424095187,
-0.4343782287722423,
2.3231277926249203
],
[
0.681215380995199,
-0.6424522085184587,
0.5362448452451257
],
[
0.6655045661520141,
0.07331959323408402,
-0.46114255369968843
],
[
-3.493928243068207,
-0.14958664461029134,
1.311321829133159
],
[
1.5310997805221456,
0.36017530874170317,
-1.1846856365122567
],
[
-0.7042764114495345,
-2.0353939540133146,
2.8166373134760114
],
[
0.059567101323049876,
0.8679889129054442,
-1.176593894724406
],
[
4.133982416640963,
-1.543432531671474,
-1.338675905873653
],
[
0.5865602150009842,
0.6730108925372068,
-0.3697162788819117
],
[
0.4943074203628621,
0.7890098704712937,
-0.8966005486590556
],
[
-1.2041604555740129,
0.7021038698441147,
-0.5141985348220642
],
[
-2.5457677748713463,
1.1064698023067565,
-0.5071345222966576
],
[
0.11413605603051738,
0.6964014901811868,
1.1649549692374865
],
[
-1.87206305667173,
0.1768058589876547,
0.7377491632504024
],
[
0.40648340165610775,
1.2319134820703925,
1.8803065728232327
],
[
-2.7297183036176627,
1.9609074327432654,
2.20102314886163
],
[
4.024331943517923,
-0.1724356245965529,
-2.1416316721593778
],
[
-0.6635054809621969,
-0.32242642265519783,
-1.7005927170280042
],
[
-0.8686697293366834,
0.09382344248140151,
-0.6345946328916713
],
[
1.114188612801062,
-0.13754703480333064,
0.3091201473733008
],
[
1.0268793260076077,
-1.253729962742781,
-1.9956680984299808
],
[
-1.5712462679133148,
1.856863938254572,
-0.533846810299423
],
[
-0.31879901536391314,
-0.8224132397059205,
-0.6214423001786213
],
[
1.2112157952786395,
-0.8321267989796536,
-0.012593846418914183
],
[
-0.4249643154564625,
-0.33441399553747775,
0.9168082210767319
],
[
0.7873663709334612,
-1.932161368267562,
0.5364920206373592
],
[
-0.7022859990804973,
-0.3126499854308091,
0.08990853118125595
],
[
0.4585753987487733,
0.5646266512480641,
1.0222393668902443
],
[
-1.5397205643775833,
0.5691191724121656,
0.6593685454500801
],
[
1.4209766386665892,
0.512125730655616,
-0.1986392516605644
],
[
0.020645259590137327,
-0.04135812381825568,
-0.4407484156352394
],
[
0.5129669942712874,
-0.9832160097901004,
0.5372769109179599
],
[
-0.30294076256746627,
0.2594543718938733,
-0.25771070127603046
],
[
2.315560756494267,
-1.0310422799820647,
-1.0050281540520989
],
[
0.8542511647897362,
1.0430888280456494,
1.047880561526665
],
[
-0.5586684233721226,
-0.5341633682578973,
-0.9400687264090102
],
[
1.1464341604615431,
0.04562337371381413,
0.8496242149035429
],
[
-2.474481524469161,
0.09512610016257532,
0.5968201619838645
],
[
-0.6061781356056125,
-0.4438836403472523,
0.2731804117015281
],
[
-0.1860541214265342,
0.10340430759719857,
-0.3224485383481871
],
[
-2.0090979614079942,
0.16460970476561285,
-0.3000418722217116
],
[
0.6416976731105885,
0.4741474484594764,
-0.4288228534215373
],
[
0.8641598625310217,
-0.1346845703048525,
0.25880521125848144
],
[
1.1176620775234998,
0.9227491033111132,
-1.0470913348356743
],
[
-0.3890753157862535,
-0.7845216857175823,
2.0219857730872506
],
[
-0.7178016754561296,
-0.1920110483793587,
1.1332297908238125
],
[
1.1997329805657624,
1.0838163944290866,
-1.213011069180124
],
[
0.6308002738003693,
-1.545678792253525,
1.09575019582253
],
[
0.675365563379009,
-1.664322980525548,
-1.1773224116699357
],
[
-1.2982388789863497,
0.18754497931863662,
1.6484690641394912
],
[
-0.6185238959861115,
0.612053971684143,
-1.8639019323176382
],
[
-2.5399786670006175,
-0.9916503279987657,
-1.855129374098548
],
[
0.2575155628084778,
-0.12259465813736711,
-0.3082099348324273
],
[
0.8019410462544507,
0.009725007397162637,
-0.2795154736403658
],
[
-0.9345658216240249,
-0.44581334297082875,
0.17617491127590107
],
[
0.1998976779557596,
1.4492760528721162,
2.284117444755947
],
[
0.3152141048944511,
-0.11269636778101769,
-0.9296613414728678
],
[
1.2494716077397428,
1.3576260192782124,
-0.08693418729471426
]
] | null | [] | null | null | null | -50,080.639295 | null | 1.848887 | 4.611296 | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} | MD_8281391655852507181021651 | 2024-08-16T15:30:53 | 2021721479148667768412332218459983417602989394032505163529102311692676457544686660447658502321404484749497118755570332342986790278861785323671009602962295 | PO_2021721479148667768412332 | null | null | null | [
"md22_AT-AT_4228"
] | [
"DS_eqt5dbhsmm68_0"
] | 2023-12-02T04:20:44 | 10057680712857411140960411244977996516146474508378044564813805840201367092419491657694048263365486005938901639798215877217853743761035528776843463444886078 | CO_1005768071285741114096041 | MD22_AT_AT | [
"Stefan Chmiela",
"Valentin Vassilev-Galindo",
"Oliver T. Unke",
"Adil Kabylda",
"Huziel E. Sauceda",
"Alexandre Tkatchenko",
"Klaus-Robert Müller"
] | Dataset containing MD trajectories of AT-AT DNA base pairs from the MD22 benchmark set. {DESC} | [
"C",
"H",
"N",
"O"
] | 4 | 19,999 | 20,001 | 1,200,060 | 0 | 19,999 | 0 | 19,999 | 0 | 19,999 | -50,081.058815 | 0.225768 | 0 | 2023-12-01T23:24:59 | [
[
0,
0,
0
]
] | [
0
] | 2023 | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | CC0-1.0 | {'source-publication': 'https://doi.org/10.1126/sciadv.adf0873', 'source-data': 'http://sgdml.org/', 'other': None} | 10.60732/3e801453 | 10775358422582224270499042887942434282022649429522670162902419769876441891219243980389007507223712799641938009572539669549945113269428991556737039047300460 | DS_eqt5dbhsmm68_0 | MD22_AT_AT__Chmiela-Vassilev-Galindo-Unke-Kabylda-Sauceda-Tkatchenko-Müller__DS_eqt5dbhsmm68_0 |
C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | 4 | 60 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.146991,
-1.95914,
-4.26773
],
[
-0.689606,
-2.14508,
-3.01007
],
[
-0.374264,
-1.57484,
-1.82304
],
[
0.535501,
-0.623461,
-2.04083
],
[
1.32493,
-0.398524,
-3.18297
],
[
0.808079,
-1.02417,
-4.39835
],
[
1.10622,
0.273494,
-1.13101
],
[
2.14069,
0.960075,
-1.74339
],
[
2.24538,
0.559941,
-2.93998
],
[
1.29735,
-0.72336,
-5.6109
],
[
-1.55839,
-2.76193,
-3.02827
],
[
0.721522,
0.282991,
-0.161349
],
[
2.77639,
1.47926,
-1.026
],
[
2.13987,
-0.254746,
-5.60558
],
[
1.00834,
-1.31389,
-6.35762
],
[
-1.95291,
-2.90814,
-6.36446
],
[
-3.08966,
-3.47901,
-5.80544
],
[
-4.0421,
-3.90804,
-6.77105
],
[
-3.91964,
-3.63358,
-8.10199
],
[
-2.84511,
-2.92715,
-8.65173
],
[
-1.80512,
-2.54444,
-7.69671
],
[
-0.783246,
-2.03502,
-8.0964
],
[
-3.21363,
-3.74595,
-4.6369
],
[
-2.7382,
-2.73148,
-10.1434
],
[
-1.25029,
-2.67025,
-5.62224
],
[
-4.89714,
-4.39597,
-6.4607
],
[
-4.73694,
-3.94744,
-8.71851
],
[
-2.47103,
-1.77013,
-10.4926
],
[
-3.72768,
-3.04561,
-10.5217
],
[
-1.98892,
-3.48521,
-10.4792
],
[
-4.87377,
3.40736,
-6.01047
],
[
-6.08653,
4.02927,
-6.18972
],
[
-7.04135,
3.6875,
-7.05079
],
[
-6.8363,
2.40476,
-7.5368
],
[
-5.67978,
1.62965,
-7.28377
],
[
-4.60005,
2.168,
-6.48479
],
[
-7.48806,
1.69916,
-8.47065
],
[
-6.84817,
0.501054,
-8.68109
],
[
-5.69362,
0.406862,
-7.92871
],
[
-3.54119,
1.43983,
-6.18327
],
[
-6.12735,
5.00605,
-5.74447
],
[
-8.43205,
1.90248,
-8.8289
],
[
-7.2617,
-0.349168,
-9.10111
],
[
-3.65622,
0.49831,
-6.46069
],
[
-2.86686,
1.63432,
-5.45614
],
[
-3.51393,
4.79897,
-3.9579
],
[
-3.76744,
6.19185,
-3.72961
],
[
-2.74633,
6.88221,
-3.1623
],
[
-1.52024,
6.32349,
-2.84632
],
[
-1.27659,
4.95777,
-3.15132
],
[
-2.39916,
4.09199,
-3.61983
],
[
-2.39761,
2.81574,
-3.64353
],
[
-4.87171,
6.70543,
-4.01148
],
[
0.0302555,
4.32673,
-3.18312
],
[
-4.22147,
4.15179,
-4.4242
],
[
-2.85303,
7.89787,
-2.97021
],
[
-0.689214,
6.8441,
-2.31041
],
[
0.629342,
4.43552,
-2.21048
],
[
0.617339,
4.61153,
-4.00209
],
[
-0.237893,
3.31117,
-3.23254
]
] | [
false,
false,
false
] | [
0,
0,
0
] | 0 | 3823395086312740094432122342917598880659386410798457886141668861121222569062107223163653189279479432813163438635637028049636420058388742891608425124505949 | 1 | FHI-aims | DFT-PBE+MBE | null | [
[
-0.7224893350877837,
0.4182164272484912,
1.3474918281966437
],
[
0.5811570476549702,
0.5802203830107174,
-0.26400933736759163
],
[
-0.8124091409360538,
0.14111243142603744,
-1.3704921489055182
],
[
2.1307906461842294,
0.7087992874863666,
0.6422874249236364
],
[
-2.075948063981149,
-0.5520987616311828,
-1.1676175252169831
],
[
1.1400726464193263,
0.18261534798721718,
1.4763872906307671
],
[
-2.040450208528123,
-1.2896527864140326,
1.6723540125679377
],
[
-1.3000124708358842,
-0.7766034003453339,
3.173627962427255
],
[
2.119455269424614,
0.45731350332526605,
-3.490198930132756
],
[
-1.7973467056510077,
-0.8177385893054367,
0.8454005511836251
],
[
-0.503942924249574,
-0.9465776784044893,
0.15998145395630256
],
[
0.7668551497884807,
0.35810640734460586,
-0.8602007198448975
],
[
0.30515016366120146,
0.5954281742486555,
-0.8250541136334667
],
[
2.147225641562554,
1.2732004453941475,
-0.43095072999993944
],
[
-0.16767641419346282,
-0.37832492078825747,
-1.0713231960953258
],
[
-1.273547358225352,
-0.1601913362191814,
0.7072555253875052
],
[
-0.0715342930764966,
-0.94224560442482,
-1.6042723694440062
],
[
-0.17814277431091,
0.1460364254239498,
0.3268161708930548
],
[
1.5816840077221874,
1.419242074510565,
-0.7523932211376327
],
[
-1.9025870494073571,
-0.8982006840929875,
1.5215336592016746
],
[
-0.5119956383439142,
-0.8260428152024002,
-0.8317105035822078
],
[
2.073025323378249,
1.2433962967832697,
-0.17634793405046442
],
[
-0.23783086148384255,
0.039982007345074254,
1.3878377904657555
],
[
-0.33880417741637386,
-2.3018663724824595,
1.0289564665844462
],
[
0.2920737181299776,
0.34672810012212923,
-0.41111989164515916
],
[
0.8078515736161015,
0.43666785345819364,
0.17491778590382287
],
[
-0.5111240198555121,
-0.3370678786961941,
-0.3745617838517641
],
[
0.34275117815340583,
1.236033071940949,
-0.20033218627684354
],
[
0.3033254021690645,
0.23433051101698665,
-0.36919894512237766
],
[
-0.2003560365339889,
0.5011069118544751,
-0.2706683291625668
],
[
0.0505265529418542,
-0.08276169321739918,
1.1962161517394243
],
[
1.5171495482973245,
-0.8830622754212903,
-1.7644853877151383
],
[
-0.620908921700644,
-1.5740128977421728,
-0.0029353985848285663
],
[
2.2572794008518695,
1.9515711411734675,
1.0307647497171009
],
[
1.032603387722486,
-0.5257160408180618,
0.225072708475249
],
[
-3.2069142485813504,
1.3084467890445495,
-0.030467706128764597
],
[
-2.1916998665230025,
-0.8608598542241866,
-1.1452112927315463
],
[
2.8792464066876886,
0.9826349307978324,
2.7580220542335803
],
[
-2.1407643900813658,
0.9082871746602654,
-1.2588599362342212
],
[
0.6543773370911219,
0.19599794409197926,
-0.040020037664195075
],
[
-0.276242351077949,
0.5230404756073952,
0.42433857143717696
],
[
0.5830303769434759,
0.04673739754302037,
0.2078515218932064
],
[
-0.9947725434796085,
-1.293351744476753,
-1.3147996302659866
],
[
0.2535728984818359,
-1.2963828953394043,
-0.43283056390403013
],
[
-0.01731277156948064,
0.5822064589693645,
0.39204922603175624
],
[
-0.7837584774889317,
0.5913302664300494,
0.2338166463857646
],
[
-2.631429225716578,
-1.186845168886506,
-1.2374554145488883
],
[
1.6697348206923421,
1.4901207023360847,
1.2264149136957974
],
[
0.8122400209308415,
-3.2709803756840867,
-0.6173747472327457
],
[
-1.4949948276145117,
2.3918382152554107,
-0.039025178392507666
],
[
0.5876399811881089,
-0.9110147767956128,
0.7719591048175805
],
[
0.32077251573242915,
2.3144289533824614,
-0.3276535317393753
],
[
1.5719487663965044,
-0.5496356805296291,
0.3344690679494316
],
[
0.6906817648766985,
0.11391359817750735,
3.345943902097043
],
[
0.1473165337710953,
1.0115674609203082,
-0.19376035633070862
],
[
-0.4316432547392318,
-1.025365918781477,
-0.28073443860101144
],
[
-1.016159719523381,
0.2788346572091264,
-0.6594726192994416
],
[
-0.5177457185211328,
0.09742006125891671,
-1.1276748491141466
],
[
1.0508379934126855,
0.485890447795757,
-1.3707002966042412
],
[
0.30017153089237436,
-1.9061992792622768,
-0.2978597905134337
]
] | null | [] | null | null | null | -50,081.385596 | null | 1.838832 | 4.108858 | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} | MD_8281391655852507181021651 | 2024-08-16T14:29:46 | 2556410739909468107950644466785794963423119477007413094659253484074512488116227077987660889101927445948095028847345886230823845610132015444469265172506938 | PO_2556410739909468107950644 | null | null | null | [
"md22_AT-AT_3069"
] | [
"DS_eqt5dbhsmm68_0"
] | 2023-12-02T04:20:43 | 10057688523540009973825774736071436622527887338744831948805128181807853050637182888132114636338099289151819036020751156713291145109227688994514972174917206 | CO_1005768852354000997382577 | MD22_AT_AT | [
"Stefan Chmiela",
"Valentin Vassilev-Galindo",
"Oliver T. Unke",
"Adil Kabylda",
"Huziel E. Sauceda",
"Alexandre Tkatchenko",
"Klaus-Robert Müller"
] | Dataset containing MD trajectories of AT-AT DNA base pairs from the MD22 benchmark set. {DESC} | [
"C",
"H",
"N",
"O"
] | 4 | 19,999 | 20,001 | 1,200,060 | 0 | 19,999 | 0 | 19,999 | 0 | 19,999 | -50,081.058815 | 0.225768 | 0 | 2023-12-01T23:24:59 | [
[
0,
0,
0
]
] | [
0
] | 2023 | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | CC0-1.0 | {'source-publication': 'https://doi.org/10.1126/sciadv.adf0873', 'source-data': 'http://sgdml.org/', 'other': None} | 10.60732/3e801453 | 10775358422582224270499042887942434282022649429522670162902419769876441891219243980389007507223712799641938009572539669549945113269428991556737039047300460 | DS_eqt5dbhsmm68_0 | MD22_AT_AT__Chmiela-Vassilev-Galindo-Unke-Kabylda-Sauceda-Tkatchenko-Müller__DS_eqt5dbhsmm68_0 |
C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | 4 | 60 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.731664,
-3.16404,
-4.48648
],
[
0.511099,
-3.28633,
-3.80177
],
[
1.04639,
-4.2513,
-3.11107
],
[
0.141165,
-5.22338,
-3.09591
],
[
-1.01969,
-5.39038,
-3.8001
],
[
-1.53115,
-4.21267,
-4.41562
],
[
0.249946,
-6.45695,
-2.45307
],
[
-0.842499,
-7.1681,
-2.72829
],
[
-1.64263,
-6.57009,
-3.54676
],
[
-2.60595,
-4.26657,
-5.10113
],
[
1.25735,
-2.47467,
-3.90023
],
[
1.08319,
-6.79975,
-1.87661
],
[
-1.01269,
-8.24656,
-2.33534
],
[
-3.10989,
-5.19059,
-5.20369
],
[
-3.09662,
-3.34559,
-5.35969
],
[
-1.95471,
-0.607924,
-5.73674
],
[
-0.806655,
0.0418593,
-6.2688
],
[
-1.07137,
1.13527,
-7.1134
],
[
-2.24092,
1.19045,
-7.69801
],
[
-3.25382,
0.364573,
-7.49689
],
[
-3.0704,
-0.702455,
-6.58274
],
[
-3.87342,
-1.59934,
-6.55118
],
[
0.334117,
-0.337549,
-6.05829
],
[
-4.60252,
0.441946,
-8.18805
],
[
-1.5608,
-1.51192,
-5.37515
],
[
-0.359136,
1.89999,
-7.21257
],
[
-2.38182,
1.77271,
-8.63664
],
[
-4.7385,
1.15064,
-9.02709
],
[
-5.38966,
0.677381,
-7.49471
],
[
-4.7539,
-0.57139,
-8.49838
],
[
-3.90041,
5.39417,
-5.59377
],
[
-3.15019,
6.472,
-5.93143
],
[
-3.41241,
7.49399,
-6.73264
],
[
-4.58461,
7.36017,
-7.32029
],
[
-5.44458,
6.25274,
-7.2182
],
[
-5.09332,
5.1789,
-6.24369
],
[
-5.28342,
8.17905,
-8.19706
],
[
-6.41469,
7.52894,
-8.53235
],
[
-6.56299,
6.32282,
-7.96403
],
[
-5.75955,
4.03825,
-6.05647
],
[
-2.09473,
6.36477,
-5.56506
],
[
-4.98639,
9.14454,
-8.33686
],
[
-7.18806,
8.06637,
-9.08178
],
[
-6.77222,
3.89599,
-6.23046
],
[
-5.48281,
3.53163,
-5.2509
],
[
-2.62431,
2.85942,
-4.56544
],
[
-1.42263,
3.37755,
-4.05825
],
[
-0.876115,
2.89356,
-2.92949
],
[
-1.33508,
1.76996,
-2.36583
],
[
-2.48965,
1.18848,
-2.78355
],
[
-3.35793,
1.81598,
-3.88081
],
[
-4.5232,
1.53366,
-4.23825
],
[
-0.918926,
4.32205,
-4.75611
],
[
-2.95554,
-0.0381073,
-1.97319
],
[
-3.09412,
3.64378,
-5.11973
],
[
0.0722496,
3.16687,
-2.81123
],
[
-0.835911,
1.50939,
-1.46406
],
[
-2.6296,
-0.906765,
-2.42655
],
[
-4.09279,
-0.112003,
-2.15209
],
[
-2.81602,
0.0999241,
-0.855864
]
] | [
false,
false,
false
] | [
0,
0,
0
] | 0 | 1339812718275965629781488172622946820022841804421754300297668214663930471478847071834078316651138476490552129888017628061530956537622112596381505597843322 | 1 | FHI-aims | DFT-PBE+MBE | null | [
[
2.759440060431129,
1.130996539472932,
1.7743810762252534
],
[
-0.3180835076495534,
2.8124873687327248,
-1.845238021998823
],
[
-0.5327150071876176,
-0.5218262806981786,
0.4402584012611627
],
[
0.8579110951589463,
-2.933572956054351,
0.8188096826717813
],
[
-1.2191470898820578,
1.6066747408000994,
0.01383332260070484
],
[
3.081930228319061,
-1.6983204379836132,
0.5109332177983497
],
[
3.2765569994457038,
0.08939813567834598,
2.0428612527049963
],
[
-0.6383499642894627,
-3.719109361803208,
0.8389046084193162
],
[
-1.3641046164009611,
-0.005087303213201995,
-0.8070276556419901
],
[
-5.316872779251735,
0.5050053447951385,
-2.3147151564682056
],
[
-0.9953839773446069,
0.34490030314271924,
-0.4378256750323395
],
[
-1.5673608442038216,
0.8028647016675333,
-1.0303094266261448
],
[
0.3842632011764047,
1.9095513244937927,
-0.548313075360661
],
[
0.5952200265499326,
1.6091291490808728,
0.3884881658194395
],
[
0.6158049666715442,
-1.6848645565432592,
-0.10695669498873515
],
[
1.8558709002752485,
-0.3628083771305472,
-1.0347022103512749
],
[
0.6114121829464142,
0.20287072091918426,
0.23355646176236106
],
[
2.8117545153768044,
0.4438142577810114,
1.5148729328425434
],
[
-1.8537113679009987,
1.8262271988488026,
-3.4168355391537326
],
[
-1.685094386293932,
0.5140814517415326,
-0.1465121296437393
],
[
0.01375370610594335,
1.025960007004915,
0.4225099071756889
],
[
-1.0999695231320576,
-2.679151422059181,
1.0398495294842751
],
[
-0.1153654283760992,
0.29108024650961495,
0.4435150454640973
],
[
0.9789012814519914,
0.15336452534211104,
-0.26708645418037774
],
[
-0.4686662257264414,
0.03628070762074302,
0.4089768376303918
],
[
-0.7260972285323131,
-1.3113825388786198,
0.013992598954331718
],
[
0.5322770297382216,
0.5598479269982187,
0.8976456235630598
],
[
0.6222185176384419,
-0.21152229328839162,
0.16795567902258263
],
[
-0.44630769375529544,
0.09697557919393562,
0.7558016397042194
],
[
-0.6807687307250229,
-0.7175675092950663,
-0.6578031012992688
],
[
-0.9941784552561704,
-0.6525300262649566,
-0.8046166114651171
],
[
1.5720831951185963,
-0.9310403199769067,
0.5817858271615288
],
[
0.6183547759808992,
0.4695508534460134,
0.11061749264002325
],
[
-1.623096726947254,
-0.8691727529419303,
-0.2727901347664228
],
[
0.7889708427777831,
-3.0374690125897827,
2.4861594776495908
],
[
1.2403174454063277,
3.2257125876222577,
-1.57236072538356
],
[
1.7701530760949458,
0.5783687357741621,
0.8722602771396525
],
[
-1.8663997047023124,
-0.18895214449021086,
-0.36035136700353965
],
[
-0.2992938414294264,
1.6256985731812896,
-0.9696994186042854
],
[
-1.6112973542759026,
-0.28928063619774036,
-0.17628418881773059
],
[
-0.9029837447532229,
0.4383373714583665,
0.05329014728343901
],
[
-0.3815273598613163,
-0.186110061120566,
-0.4010711278482747
],
[
0.09015700749660635,
-0.3204910826981143,
-0.21017323601604418
],
[
0.954309498129965,
0.6885569237855695,
-0.3759225494321646
],
[
0.6121710547646746,
-0.9929295690638333,
0.9764078454777073
],
[
-0.24529555832929062,
-0.395396934852882,
1.8480566887523613
],
[
-0.31270809333003585,
3.061527417433832,
-4.218906677719885
],
[
0.39437440928290607,
0.5244064448802639,
-0.6898231556194668
],
[
-1.7180901329518936,
-0.4782106649949619,
-0.13220110807446553
],
[
-1.0449187932302544,
-0.7988925497502387,
0.5049359622288976
],
[
0.2928911314885037,
0.35083294619735944,
-0.6430332875107266
],
[
1.7939426234948113,
0.2244504335842755,
0.9712561899343168
],
[
-0.1713901160515096,
-1.7055188792311113,
1.9318881744129883
],
[
-3.1590619599270457,
2.993584539442382,
0.31309620205994615
],
[
0.08926934428976122,
-0.7737326966671146,
0.3615711992462633
],
[
0.9245313679814275,
0.49618074965136777,
0.3594645710787725
],
[
0.4809512763614794,
-0.721279476588957,
0.6376561386270532
],
[
1.3155238108011265,
-2.1805899831036704,
-0.4957037445084613
],
[
1.2145938589724956,
0.1996778219489836,
0.4451281901291994
],
[
0.20833633257481507,
-0.47158896632934133,
-1.244441371687274
]
] | null | [] | null | null | null | -50,080.463213 | null | 1.995221 | 5.820831 | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} | MD_8281391655852507181021651 | 2024-08-16T14:13:48 | 1211004373941471785310802788918279195626931203859219786101386967175213635581164395017879130211133354845463106196438293895197962548597112916374685002951942 | PO_1211004373941471785310802 | null | null | null | [
"md22_AT-AT_7398"
] | [
"DS_eqt5dbhsmm68_0"
] | 2023-12-02T04:20:44 | 10059175344423018862403123526981612193913922156598199375045355490329792839059930906188581675101406627316304003860611679428472683712616108745019008285344584 | CO_1005917534442301886240312 | MD22_AT_AT | [
"Stefan Chmiela",
"Valentin Vassilev-Galindo",
"Oliver T. Unke",
"Adil Kabylda",
"Huziel E. Sauceda",
"Alexandre Tkatchenko",
"Klaus-Robert Müller"
] | Dataset containing MD trajectories of AT-AT DNA base pairs from the MD22 benchmark set. {DESC} | [
"C",
"H",
"N",
"O"
] | 4 | 19,999 | 20,001 | 1,200,060 | 0 | 19,999 | 0 | 19,999 | 0 | 19,999 | -50,081.058815 | 0.225768 | 0 | 2023-12-01T23:24:59 | [
[
0,
0,
0
]
] | [
0
] | 2023 | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | CC0-1.0 | {'source-publication': 'https://doi.org/10.1126/sciadv.adf0873', 'source-data': 'http://sgdml.org/', 'other': None} | 10.60732/3e801453 | 10775358422582224270499042887942434282022649429522670162902419769876441891219243980389007507223712799641938009572539669549945113269428991556737039047300460 | DS_eqt5dbhsmm68_0 | MD22_AT_AT__Chmiela-Vassilev-Galindo-Unke-Kabylda-Sauceda-Tkatchenko-Müller__DS_eqt5dbhsmm68_0 |
C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | 4 | 60 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-6.09299,
-2.8113,
-7.12321
],
[
-6.21903,
-3.14978,
-5.85604
],
[
-6.44768,
-4.30647,
-5.29255
],
[
-6.69197,
-5.20804,
-6.20835
],
[
-6.71203,
-5.11944,
-7.65757
],
[
-6.28301,
-3.79393,
-8.11229
],
[
-6.94536,
-6.52486,
-5.93869
],
[
-7.13093,
-7.14267,
-7.14494
],
[
-6.99978,
-6.34873,
-8.17879
],
[
-5.90676,
-3.4113,
-9.41772
],
[
-6.17747,
-2.21361,
-5.23927
],
[
-7.17119,
-6.90894,
-5.02695
],
[
-7.32696,
-8.21125,
-7.11001
],
[
-5.5777,
-4.1686,
-10.0243
],
[
-5.39641,
-2.58123,
-9.47404
],
[
-4.21376,
-0.442787,
-7.63016
],
[
-3.79021,
0.250626,
-6.54378
],
[
-2.62843,
1.00477,
-6.92235
],
[
-2.34755,
1.22438,
-8.25204
],
[
-3.06449,
0.789921,
-9.32562
],
[
-3.99128,
-0.233334,
-8.9595
],
[
-4.61492,
-0.929291,
-9.83138
],
[
-4.3438,
0.292826,
-5.36915
],
[
-2.81584,
1.11335,
-10.762
],
[
-4.71283,
-1.29462,
-7.22432
],
[
-2.29031,
1.5968,
-6.04421
],
[
-1.47439,
1.96489,
-8.44158
],
[
-2.26553,
2.06904,
-11.1047
],
[
-3.64253,
0.87746,
-11.4559
],
[
-2.11498,
0.391373,
-11.1025
],
[
0.952282,
4.15906,
-3.58235
],
[
1.69546,
3.0817,
-3.99882
],
[
2.99395,
2.89011,
-3.86181
],
[
3.53806,
3.99922,
-3.29497
],
[
2.8854,
5.25292,
-2.98715
],
[
1.41043,
5.17593,
-2.89226
],
[
4.95066,
4.32067,
-3.14643
],
[
5.00271,
5.59994,
-2.68784
],
[
3.78373,
6.21841,
-2.65003
],
[
0.635532,
6.10717,
-2.29059
],
[
1.1831,
2.31374,
-4.61263
],
[
5.61613,
3.5544,
-3.00311
],
[
5.86806,
6.24156,
-2.58106
],
[
1.12225,
6.73234,
-1.74635
],
[
-0.285072,
5.85934,
-1.91551
],
[
-2.07448,
3.67025,
-3.19421
],
[
-2.50838,
2.6522,
-3.96758
],
[
-3.6275,
2.07366,
-3.43996
],
[
-4.31813,
2.71761,
-2.47649
],
[
-3.88049,
3.83704,
-1.69989
],
[
-2.59177,
4.26828,
-2.03757
],
[
-1.92004,
5.16404,
-1.43077
],
[
-1.74481,
2.25847,
-4.85929
],
[
-4.74438,
4.34626,
-0.553091
],
[
-1.04294,
3.86954,
-3.46146
],
[
-4.02192,
1.27178,
-4.04294
],
[
-5.11343,
2.16836,
-2.1323
],
[
-5.17784,
5.30389,
-0.787242
],
[
-4.11849,
4.47519,
0.350165
],
[
-5.64672,
3.71765,
-0.276882
]
] | [
false,
false,
false
] | [
0,
0,
0
] | 0 | 3496198445447315082712047588784713000126273453139358873630493654305820030933183753217536924010762367361954992049128187123542628278697800793525737032197734 | 1 | FHI-aims | DFT-PBE+MBE | null | [
[
-0.15764022598670951,
-1.549564215963018,
-2.580003734900864
],
[
-0.09189504078094213,
2.967960690447522,
0.9547691576313112
],
[
-0.1944745631219514,
0.0015507740744618447,
0.996858356877227
],
[
-0.17152758026087447,
-1.0179246385521352,
-1.2692499755288034
],
[
0.7050136012158446,
2.1019405078591644,
1.4520817103944845
],
[
1.038149656611372,
0.21505950324356302,
-0.3583505472495662
],
[
-0.17648583190086833,
0.05811136835510696,
-0.08879277278789369
],
[
-0.16306680994882974,
-0.6053715632730615,
0.31718456977569404
],
[
0.1443131359349402,
-0.31663818206654665,
-0.8703479201576363
],
[
-1.8340587560132502,
-3.4637511631637845,
1.9482667964562423
],
[
0.24416852526891422,
-0.9661348892636566,
0.21013507560461164
],
[
0.19407908249437802,
0.05766471808493085,
-0.015508868211319861
],
[
-0.1269228293476853,
0.0003358562856332115,
-0.5590933915903484
],
[
-0.41101234866748565,
0.2569019607382844,
0.218570694736394
],
[
1.1181997924118672,
2.310751677371691,
-0.22187720765881427
],
[
-1.517244949325906,
-2.184817983233978,
3.0485528775467743
],
[
1.4943313568248324,
2.371647888479294,
0.8882356130166311
],
[
-1.7505048006175872,
-0.23818341164855433,
1.4861008499044999
],
[
1.7602010142497595,
2.479672207706062,
0.14663658462193402
],
[
0.14046153622648952,
0.34050188208408205,
0.7422200023625536
],
[
-1.7253753024071932,
-1.4596097188316273,
-2.963815082114625
],
[
1.0297673753273873,
0.7892527094531371,
1.4522074662957962
],
[
1.4462362291886846,
-0.7340285231357315,
-3.1308145826461997
],
[
0.6566366069043428,
0.7926004182742628,
-1.023904548480027
],
[
-0.6231118181787941,
0.5389334196869626,
-1.7163859236686003
],
[
0.4218616138223751,
-0.45300744780793717,
-1.1958475568562692
],
[
-1.2877534386631864,
-1.1672229118714876,
0.5169695010613121
],
[
-1.171650386879738,
-0.8188270283133415,
1.1609437896266817
],
[
-0.2690504144460356,
0.4717450771033835,
0.6221968355864916
],
[
1.0800957543144158,
-1.1808132220339336,
-0.444152497791436
],
[
-1.850068783173349,
-2.3056520587529814,
-0.3679739091871859
],
[
-0.9170120323650647,
0.5392673232869972,
-0.5016619723844028
],
[
0.8548192345508339,
0.8637175486712356,
0.8807986691976792
],
[
0.9746819541424637,
1.6920022880452967,
-0.4565502950966156
],
[
-0.5208245698980749,
-1.406133105901416,
0.5932035957185551
],
[
2.859255554789515,
0.6684706708588147,
-0.6417150187521486
],
[
-2.0294964358828333,
-1.3760817818983049,
0.29218212838972907
],
[
-1.9052192505141234,
1.788153515624082,
-0.43479018775929795
],
[
1.483260501099011,
-0.8276429506363321,
0.4516501513558486
],
[
-0.7143672384272025,
-1.7146947236164771,
-1.3292615589168344
],
[
-0.14164017257050765,
0.45282098216116456,
0.5107554249723572
],
[
0.0345906350353213,
0.5497917913036712,
-0.2402479766352616
],
[
0.49002304689748355,
-0.513448335824584,
0.1465125632847783
],
[
1.4745096249318714,
1.8955187004715608,
1.4329451313431527
],
[
-0.4515504139168772,
-0.3804410890586064,
-0.3320714666447678
],
[
2.4542478335891444,
1.2792931019921807,
-0.111915813910807
],
[
0.7854453411306649,
0.15650972379802106,
1.8609228183796676
],
[
-0.5095065387800201,
-0.7278361290987269,
-2.032089609296089
],
[
1.912378664068111,
2.124056200848467,
1.7056706535947634
],
[
-2.5916946973124646,
-2.863917195958828,
-0.9351946011305834
],
[
1.869734404292268,
2.3125469512731756,
0.296928329561649
],
[
-0.9158368651493588,
-1.390639111577734,
-0.7232178520333137
],
[
-0.44294697570299957,
-0.5127068096478838,
-0.8002151549192068
],
[
0.16647913128476746,
-0.7920280121027751,
0.2608554660909015
],
[
-0.8965094840408642,
0.37441521318057996,
0.5520337154753318
],
[
0.22552239423269813,
0.6181379554613962,
0.461619558842595
],
[
-2.37206852028713,
-1.0514277452257337,
0.6390828176453827
],
[
-0.03509218426103557,
0.8219145525110639,
-0.19998137067628774
],
[
-0.18867201237901304,
0.009302250748235756,
-0.2015060525694326
],
[
1.0958152419783806,
0.11797854927714894,
-0.5005388420933774
]
] | null | [] | null | null | null | -50,081.21551 | null | 1.862899 | 4.376881 | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} | MD_8281391655852507181021651 | 2024-08-16T15:17:23 | 13342121085278868872304294080013580022032569693858784675007945271662735638502897679711916911948127338761234596260413008894213427717479901516792102370532862 | PO_1334212108527886887230429 | null | null | null | [
"md22_AT-AT_15451"
] | [
"DS_eqt5dbhsmm68_0"
] | 2023-12-02T04:20:44 | 10059938611042957612550529592506191499853799627294930432295651381240441745896602459658609081026797873901191345114747208049377479838557799602447629898546349 | CO_1005993861104295761255052 | MD22_AT_AT | [
"Stefan Chmiela",
"Valentin Vassilev-Galindo",
"Oliver T. Unke",
"Adil Kabylda",
"Huziel E. Sauceda",
"Alexandre Tkatchenko",
"Klaus-Robert Müller"
] | Dataset containing MD trajectories of AT-AT DNA base pairs from the MD22 benchmark set. {DESC} | [
"C",
"H",
"N",
"O"
] | 4 | 19,999 | 20,001 | 1,200,060 | 0 | 19,999 | 0 | 19,999 | 0 | 19,999 | -50,081.058815 | 0.225768 | 0 | 2023-12-01T23:24:59 | [
[
0,
0,
0
]
] | [
0
] | 2023 | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | CC0-1.0 | {'source-publication': 'https://doi.org/10.1126/sciadv.adf0873', 'source-data': 'http://sgdml.org/', 'other': None} | 10.60732/3e801453 | 10775358422582224270499042887942434282022649429522670162902419769876441891219243980389007507223712799641938009572539669549945113269428991556737039047300460 | DS_eqt5dbhsmm68_0 | MD22_AT_AT__Chmiela-Vassilev-Galindo-Unke-Kabylda-Sauceda-Tkatchenko-Müller__DS_eqt5dbhsmm68_0 |
C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | 4 | 60 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.981031,
-1.40866,
-4.83815
],
[
0.215013,
-1.03995,
-4.37374
],
[
0.755175,
0.200279,
-4.45398
],
[
-0.0571678,
1.1183,
-5.02521
],
[
-1.27284,
0.869053,
-5.64597
],
[
-1.7125,
-0.463371,
-5.5123
],
[
0.206436,
2.45096,
-5.30744
],
[
-0.860337,
2.945,
-6.09503
],
[
-1.72833,
2.02458,
-6.31979
],
[
-2.83419,
-0.941761,
-6.09136
],
[
0.796568,
-1.87061,
-3.93048
],
[
1.17272,
2.74196,
-5.14038
],
[
-0.781189,
3.95965,
-6.55783
],
[
-3.43811,
-0.228317,
-6.52985
],
[
-3.35854,
-1.76595,
-5.76516
],
[
-1.69679,
-4.61458,
-4.93546
],
[
-0.50647,
-5.18994,
-4.69597
],
[
-0.696009,
-6.55963,
-4.39653
],
[
-1.88973,
-7.19341,
-4.68615
],
[
-2.98429,
-6.5681,
-5.04674
],
[
-3.009,
-5.16913,
-5.25598
],
[
-4.00697,
-4.45236,
-5.50168
],
[
0.510719,
-4.50785,
-4.61314
],
[
-4.26274,
-7.51033,
-5.22312
],
[
-1.58406,
-3.51168,
-4.96032
],
[
0.130538,
-7.1554,
-4.23068
],
[
-1.87793,
-8.32611,
-4.61062
],
[
-4.98524,
-7.46022,
-4.38198
],
[
-3.96383,
-8.53305,
-5.45451
],
[
-4.76375,
-7.16887,
-6.14075
],
[
-5.14847,
3.71555,
-5.90837
],
[
-5.06982,
2.36145,
-6.03936
],
[
-4.65969,
1.72635,
-7.08638
],
[
-4.15933,
2.41748,
-8.04061
],
[
-4.01456,
3.82524,
-7.95967
],
[
-4.67206,
4.49118,
-6.91033
],
[
-3.38773,
2.09324,
-9.10168
],
[
-2.84309,
3.25078,
-9.65192
],
[
-3.12699,
4.3409,
-8.92562
],
[
-4.60841,
5.87248,
-6.81559
],
[
-5.43816,
1.8904,
-5.17805
],
[
-3.37242,
1.13778,
-9.47756
],
[
-1.99256,
3.26662,
-10.3717
],
[
-4.37435,
6.31843,
-7.6989
],
[
-4.64665,
6.3946,
-5.86164
],
[
-4.18657,
4.66167,
-3.46805
],
[
-3.5665,
3.53785,
-2.90547
],
[
-2.78676,
3.90677,
-1.78974
],
[
-2.15868,
5.13089,
-1.7755
],
[
-2.55828,
6.23878,
-2.49899
],
[
-3.70579,
5.98722,
-3.47648
],
[
-4.07559,
6.84785,
-4.30592
],
[
-3.66907,
2.36929,
-3.27558
],
[
-1.86631,
7.54508,
-2.32441
],
[
-4.63524,
4.27877,
-4.35239
],
[
-2.10051,
3.20454,
-1.41688
],
[
-1.42706,
5.18911,
-1.01818
],
[
-0.878595,
7.4871,
-1.63863
],
[
-2.49233,
8.38435,
-1.66809
],
[
-1.51967,
8.06762,
-3.33897
]
] | [
false,
false,
false
] | [
0,
0,
0
] | 0 | 5500760091005285373919020100550495717272244019613088134893756602506340009443742691839026661545302280919020977199825960855894204998212526223338487881700524 | 1 | FHI-aims | DFT-PBE+MBE | null | [
[
-0.20087423757560097,
0.672802744838484,
-0.3324916648115645
],
[
0.17264984326982183,
0.6246165525841448,
-0.14706632289158886
],
[
0.02030476464630987,
0.02770753755138794,
0.47150657453193023
],
[
0.426824201872759,
-0.29172333617046076,
-0.4514680221194661
],
[
-0.234212560654377,
0.377998389085886,
-0.17684445304012622
],
[
-0.6507954621089329,
-1.5204929207080604,
0.13282685209375106
],
[
0.6967180481396611,
-0.4238004229077706,
0.5093721100579282
],
[
2.275730827061572,
0.4623654214296852,
0.20876997361382096
],
[
-1.2365014042630753,
-1.392338984450637,
0.07479310548462616
],
[
-1.4823541913274887,
0.8347329816240792,
-0.7034524934754234
],
[
-0.010725373910045423,
0.5805022496860713,
-0.1004902398150787
],
[
-0.4661250892378666,
0.6836350979928522,
-0.2050202795495367
],
[
-0.3828026981570328,
-0.8368187950216978,
0.504242136566488
],
[
0.09580604931173663,
-0.23531704438072515,
0.21620778471485072
],
[
0.7866118355255909,
0.21234360941626884,
0.004064005762176576
],
[
-2.427565900459109,
3.6276154389833457,
-1.211332878359171
],
[
0.3095286372320443,
-0.1720748352521,
0.9392968453595796
],
[
1.195674100440667,
-0.6858813585749028,
-0.45097367133499927
],
[
2.5694185571387296,
-2.0593135937248817,
0.8664798420897035
],
[
-3.8756190856012287,
-2.161084809169184,
-0.7575145218082927
],
[
-0.13249511669891156,
2.1070661449402146,
0.9776046947453637
],
[
1.7660204769932193,
-0.8103927101046762,
0.05601211208527925
],
[
0.3503750212601692,
-1.129951464568928,
0.07245144387399415
],
[
0.7615170285983175,
1.7876591648396154,
-0.6404531233286415
],
[
-0.3266696002218708,
-1.969649636089625,
-0.1128286282979145
],
[
-0.43998520740658903,
0.6387012135310574,
-0.12827275390211076
],
[
0.12598746562654953,
1.3648634882192212,
0.16153649072217782
],
[
0.44047522178066567,
0.023516180088876102,
-0.2788151433623712
],
[
0.19663062636788892,
-0.20255589752486597,
0.3832441447347408
],
[
-0.28997186001391584,
0.09456063224771158,
0.1873572127487471
],
[
0.12059080289612067,
0.16305813712804965,
-0.02184731255026177
],
[
-0.5871499668140322,
2.7575277034491132,
-0.09623275209411847
],
[
-0.7832467810629049,
-4.0881422224076465,
0.602552896519523
],
[
1.3625131537878092,
3.8487116591309105,
-0.7871365411827881
],
[
0.24346776134988063,
0.6198811924382001,
-0.9802065409793992
],
[
0.9874136550476778,
1.2926579188143437,
0.6781061747455264
],
[
0.17389959674423697,
-1.3065127500105833,
-1.5839692959977487
],
[
1.0292990430052609,
0.6175655492899083,
0.93055464201322
],
[
-1.195557017360135,
-1.4678445621623502,
-0.1530869950771472
],
[
-0.660005997777419,
-0.9339370421174662,
0.8434925306119989
],
[
-0.3309977714321891,
-1.2821638056704,
1.0594804593200737
],
[
0.35775949451340117,
0.49983200719979776,
0.006285019762936379
],
[
-0.9778778885999374,
-0.3834123974578751,
0.24031172186799546
],
[
0.22232038880067834,
0.20155548764787926,
0.4149055779156809
],
[
0.0623757943326913,
-0.9366386257904732,
-1.5557392643584624
],
[
0.3151382177126251,
-0.7975482625293204,
-0.6728721274047249
],
[
0.4514810313506363,
-0.16523978519528848,
0.7897730786999441
],
[
1.746697432295115,
-0.8662586851598105,
0.00965193888209014
],
[
-1.7459949338119252,
1.5074489982547619,
-0.7599038839332155
],
[
-0.7162102128429778,
-1.3987004984928544,
0.02313132366675834
],
[
1.6472852241030047,
0.704163664779393,
0.14877573586735027
],
[
-0.07169907667131883,
-0.890646657193504,
1.0626156840320866
],
[
-0.31088723460724993,
1.1062182905041331,
0.18787844927763217
],
[
1.3304150440805902,
3.090156398829003,
1.0440558475626327
],
[
-0.6544207011950225,
0.7667770944014596,
-0.2305704095677662
],
[
-1.4134486302294462,
0.11366642278527396,
-0.5671547785054687
],
[
1.1407838177232958,
0.28698797602451603,
0.7293408635040773
],
[
-1.9227123300276225,
-0.32762794691807395,
-1.5262690193476192
],
[
1.0455042086329125,
-1.9366625622524436,
-1.8409753305853944
],
[
-0.9003211887737265,
-1.0241734059242105,
1.936324322242019
]
] | null | [] | null | null | null | -50,081.083198 | null | 1.628995 | 4.5299 | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} | MD_8281391655852507181021651 | 2024-08-16T14:39:15 | 8982358508371537069774971737284779717395476367570273108831042435948153027300147167035740951527326836896108315681173685728555617646167898748453974563703236 | PO_8982358508371537069774971 | null | null | null | [
"md22_AT-AT_1894"
] | [
"DS_eqt5dbhsmm68_0"
] | 2023-12-02T04:20:44 | 10064055188453924525576827803233400389562648981215548909585064071212702088463325724319214536190398790529494433447321994476577606093274785167739165830392448 | CO_1006405518845392452557682 | MD22_AT_AT | [
"Stefan Chmiela",
"Valentin Vassilev-Galindo",
"Oliver T. Unke",
"Adil Kabylda",
"Huziel E. Sauceda",
"Alexandre Tkatchenko",
"Klaus-Robert Müller"
] | Dataset containing MD trajectories of AT-AT DNA base pairs from the MD22 benchmark set. {DESC} | [
"C",
"H",
"N",
"O"
] | 4 | 19,999 | 20,001 | 1,200,060 | 0 | 19,999 | 0 | 19,999 | 0 | 19,999 | -50,081.058815 | 0.225768 | 0 | 2023-12-01T23:24:59 | [
[
0,
0,
0
]
] | [
0
] | 2023 | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | CC0-1.0 | {'source-publication': 'https://doi.org/10.1126/sciadv.adf0873', 'source-data': 'http://sgdml.org/', 'other': None} | 10.60732/3e801453 | 10775358422582224270499042887942434282022649429522670162902419769876441891219243980389007507223712799641938009572539669549945113269428991556737039047300460 | DS_eqt5dbhsmm68_0 | MD22_AT_AT__Chmiela-Vassilev-Galindo-Unke-Kabylda-Sauceda-Tkatchenko-Müller__DS_eqt5dbhsmm68_0 |
C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | 4 | 60 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-6.66974,
-0.949637,
-7.79769
],
[
-7.27857,
-0.681356,
-6.65484
],
[
-8.41563,
-1.26653,
-6.18103
],
[
-8.79865,
-2.23049,
-6.89057
],
[
-8.1794,
-2.82708,
-7.9932
],
[
-7.0346,
-2.10353,
-8.55405
],
[
-9.91572,
-3.04101,
-6.62036
],
[
-9.89048,
-4.03982,
-7.61828
],
[
-8.8249,
-3.92481,
-8.47194
],
[
-6.36607,
-2.40562,
-9.64566
],
[
-6.73524,
0.157118,
-6.18744
],
[
-10.8044,
-2.89063,
-6.16591
],
[
-10.4776,
-4.94436,
-7.72639
],
[
-6.53082,
-3.22513,
-10.1719
],
[
-5.45762,
-2.00176,
-9.83244
],
[
-4.07969,
-0.114515,
-7.9348
],
[
-3.70781,
0.617044,
-6.82038
],
[
-2.32326,
0.961027,
-6.91704
],
[
-1.49852,
0.658318,
-7.94131
],
[
-1.80148,
-0.355722,
-8.85099
],
[
-3.22632,
-0.693948,
-8.84981
],
[
-3.72369,
-1.33624,
-9.86351
],
[
-4.42999,
1.03336,
-5.82468
],
[
-0.89822,
-0.546764,
-10.0881
],
[
-5.19623,
-0.409087,
-7.97565
],
[
-2.14922,
1.60859,
-6.08485
],
[
-0.52412,
1.05474,
-7.78767
],
[
-0.465863,
0.408665,
-10.4335
],
[
-1.55387,
-1.03765,
-10.8101
],
[
-0.0257167,
-1.22018,
-9.75198
],
[
1.48565,
3.22355,
-3.42812
],
[
2.01523,
3.45001,
-4.6655
],
[
3.30642,
3.62645,
-4.88029
],
[
4.06532,
3.71717,
-3.78352
],
[
3.62943,
3.37389,
-2.45094
],
[
2.25182,
2.94125,
-2.3964
],
[
5.41544,
3.92531,
-3.63735
],
[
5.70705,
3.93017,
-2.29818
],
[
4.63788,
3.57788,
-1.4689
],
[
1.68862,
2.23914,
-1.31225
],
[
1.34249,
3.50509,
-5.58945
],
[
6.04857,
4.30905,
-4.3526
],
[
6.67633,
4.08591,
-1.88375
],
[
2.09063,
2.41966,
-0.369088
],
[
0.658481,
2.30595,
-1.32579
],
[
-1.583,
2.79046,
-2.66968
],
[
-2.32988,
2.55409,
-3.7942
],
[
-3.69423,
2.32637,
-3.50317
],
[
-4.13489,
2.01124,
-2.25341
],
[
-3.38292,
2.40801,
-1.13763
],
[
-2.00301,
2.80049,
-1.31653
],
[
-1.30085,
3.1448,
-0.396568
],
[
-1.90383,
2.73931,
-4.94131
],
[
-3.84456,
2.11201,
0.213653
],
[
-0.493508,
2.87485,
-2.84083
],
[
-4.09584,
1.65837,
-4.27011
],
[
-5.03882,
1.37845,
-2.20501
],
[
-3.03277,
2.01598,
0.831764
],
[
-4.35214,
1.07112,
0.273845
],
[
-4.48883,
2.90062,
0.657207
]
] | [
false,
false,
false
] | [
0,
0,
0
] | 0 | 5702372304651426459364490940110376187344039342826123495858326929345083512614939422830726797120743189790932483221683775009694406299099384971228852521710863 | 1 | FHI-aims | DFT-PBE+MBE | null | [
[
0.42052383121704173,
-2.4592260327169324,
-1.9215588448638667
],
[
-0.6962497158175347,
0.4006847536825204,
0.07668334677365302
],
[
2.4608261681508643,
4.221118247018815,
2.275930301939515
],
[
-1.9630929835798552,
-3.110927804597387,
-1.156876236680806
],
[
1.8498085985499455,
1.2206995248016992,
-1.7134892015280407
],
[
-1.6784336599348006,
0.9294401845429746,
2.8028085007421124
],
[
0.014870548601903129,
-1.979337176901017,
-2.0504196160148696
],
[
2.330707837986744,
0.4426694454380357,
-1.261977815304674
],
[
-1.810789577860192,
-0.34643842790807333,
1.6077284885248837
],
[
0.2796473005162236,
0.3147145504175163,
-0.22651586585306074
],
[
-0.8080640577252143,
-0.2223008749539231,
0.692841297250948
],
[
0.22051514115529666,
0.6078172987330549,
0.6428511582743441
],
[
-0.6710378258097298,
0.311621388886287,
0.49949376718937305
],
[
-0.7200913001420808,
-1.10453576327279,
-0.31897507362574956
],
[
0.927705620386951,
0.8087578833876239,
0.0599343952830879
],
[
-1.8992783682797423,
-0.24560994808256995,
1.536776141722733
],
[
0.925082092100965,
0.6517971729090366,
0.4449850885863274
],
[
-2.5955671117907877,
0.7288204942572701,
2.0197611945571503
],
[
-0.5409151592352198,
-2.189973975187759,
0.4618754070556084
],
[
-0.029985670749805605,
2.4984878923885296,
0.16451560466014858
],
[
-0.2505278711059362,
-0.7753371685114366,
-3.517080338140734
],
[
0.5767252362363297,
0.7844566395617314,
2.304533264872346
],
[
1.3659215723543958,
-1.6055472740986838,
-2.949188369868955
],
[
0.289034761728624,
-1.141733491598719,
1.9240782993004915
],
[
1.0087141028836493,
0.17347766401328416,
0.01240274081302427
],
[
0.7643573774038064,
-0.034835468765944046,
-0.9056419643223291
],
[
0.9646995374245472,
0.5840147421020194,
-0.3726346830744216
],
[
-0.30440430107411126,
-0.26536663381968023,
-0.009711694617265156
],
[
0.3975993976899932,
-0.0653293234493607,
-0.4436581470069692
],
[
-1.0494546784982566,
0.6462465676097606,
-0.8285015598935639
],
[
-1.4177720313883353,
-0.9404286484713852,
-1.6310150123195022
],
[
-0.44045353972871537,
0.23473466446534016,
0.2547142416964995
],
[
0.9083955849200168,
0.5996821928413036,
-0.8672690687806942
],
[
-0.9783071932285533,
-1.4512534560099835,
1.558635986499022
],
[
0.003112133326685824,
0.5330705928396025,
0.1113455759445142
],
[
1.0859152170578752,
0.15659124831335416,
2.068450410416736
],
[
0.6496289677140069,
0.9544352540312766,
-0.2743651190200923
],
[
-2.652100894045991,
-1.164608056406282,
1.914520850800801
],
[
1.1086163254498358,
0.07287077475871287,
-3.499301055541491
],
[
0.36918550225016844,
1.193119954720922,
-0.4088289660360908
],
[
0.5979736471476204,
-0.08803129912339928,
1.4998472708409878
],
[
-0.4212519145215327,
-0.31820275893528,
0.2861280658441672
],
[
0.716522434391062,
0.3125407078889796,
-0.013740436690149767
],
[
-0.24121022610081574,
-0.1212872304047642,
-0.9596823106032486
],
[
0.5179755482718059,
-0.05616041732061928,
0.41364151428697865
],
[
2.9181656899384705,
-0.11391403181854634,
-0.05157336241001453
],
[
-0.8894584807466277,
1.4572680572209955,
0.9151473758973392
],
[
-0.049125892385865046,
-2.592241085021612,
-2.161821998935494
],
[
1.4729181623187195,
0.6978585240722467,
1.6135826425514637
],
[
-1.5241571874876605,
-1.4057601746078707,
-1.979840200506264
],
[
-1.9253835588278991,
0.2718617093019111,
-1.556511145407893
],
[
1.8871364191875761,
0.1673702636199246,
0.8917871331260897
],
[
0.15954954748145264,
-0.6050029683899065,
0.17646588441307406
],
[
-2.8073443860101146,
-1.2771422424387113,
-0.023913395280605532
],
[
-1.930053872817993,
0.30636522585249604,
-0.11106501019227737
],
[
0.42140238796206775,
1.6027459529867056,
0.4109126112285143
],
[
0.17462854733080593,
0.6484798189606412,
0.1182682214912049
],
[
2.2548857023165567,
-0.06679329559704474,
1.805924125402545
],
[
0.24651712513617036,
1.591159064424467,
-0.1481521600532597
],
[
0.005239164305061872,
-0.3776640518448124,
-0.2032614314953286
]
] | null | [] | null | null | null | -50,081.195722 | null | 1.965118 | 5.390117 | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} | MD_8281391655852507181021651 | 2024-08-16T14:14:00 | 7145060181510713164059157489073320229038078840721336329351950267115631128284857390032214039751555772774695866487499133486134225780502921993578331257510561 | PO_7145060181510713164059157 | null | null | null | [
"md22_AT-AT_17387"
] | [
"DS_eqt5dbhsmm68_0"
] | 2023-12-02T04:20:45 | 10064850556237923398257313257842582558606340366159028362513734200606766912275857591389612640904858587563201428846822333671583567817593132345662362914072719 | CO_1006485055623792339825731 | MD22_AT_AT | [
"Stefan Chmiela",
"Valentin Vassilev-Galindo",
"Oliver T. Unke",
"Adil Kabylda",
"Huziel E. Sauceda",
"Alexandre Tkatchenko",
"Klaus-Robert Müller"
] | Dataset containing MD trajectories of AT-AT DNA base pairs from the MD22 benchmark set. {DESC} | [
"C",
"H",
"N",
"O"
] | 4 | 19,999 | 20,001 | 1,200,060 | 0 | 19,999 | 0 | 19,999 | 0 | 19,999 | -50,081.058815 | 0.225768 | 0 | 2023-12-01T23:24:59 | [
[
0,
0,
0
]
] | [
0
] | 2023 | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | CC0-1.0 | {'source-publication': 'https://doi.org/10.1126/sciadv.adf0873', 'source-data': 'http://sgdml.org/', 'other': None} | 10.60732/3e801453 | 10775358422582224270499042887942434282022649429522670162902419769876441891219243980389007507223712799641938009572539669549945113269428991556737039047300460 | DS_eqt5dbhsmm68_0 | MD22_AT_AT__Chmiela-Vassilev-Galindo-Unke-Kabylda-Sauceda-Tkatchenko-Müller__DS_eqt5dbhsmm68_0 |
C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | 4 | 60 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.332392,
-1.70502,
-6.07641
],
[
0.648152,
-2.01825,
-7.01382
],
[
1.08686,
-1.22733,
-8.04952
],
[
0.650965,
0.00524739,
-7.86779
],
[
-0.332073,
0.390277,
-6.81251
],
[
-0.82672,
-0.493189,
-5.9289
],
[
0.861933,
1.1078,
-8.58692
],
[
0.18839,
2.12666,
-7.88681
],
[
-0.572203,
1.71281,
-6.88396
],
[
-1.63344,
-0.152472,
-4.87112
],
[
0.916293,
-3.09579,
-7.12097
],
[
1.44156,
1.25186,
-9.38412
],
[
0.181551,
3.13603,
-8.32182
],
[
-1.91158,
0.787967,
-4.914
],
[
-2.06884,
-0.906156,
-4.1888
],
[
-0.79798,
-3.33097,
-4.05357
],
[
0.255035,
-4.16929,
-3.93357
],
[
0.0823061,
-5.08417,
-2.94152
],
[
-1.03253,
-5.29139,
-2.14531
],
[
-2.09558,
-4.52622,
-2.3159
],
[
-1.94527,
-3.40586,
-3.36595
],
[
-2.76011,
-2.47982,
-3.52472
],
[
1.31689,
-3.97936,
-4.48561
],
[
-3.51749,
-4.78118,
-1.82699
],
[
-0.569397,
-2.37748,
-5.02389
],
[
0.91237,
-5.70684,
-2.90361
],
[
-0.833868,
-6.17199,
-1.32358
],
[
-4.08666,
-3.84443,
-1.548
],
[
-3.36971,
-5.38147,
-0.901858
],
[
-4.06927,
-5.37881,
-2.57036
],
[
-3.63194,
3.36198,
-6.32655
],
[
-3.75762,
2.1686,
-6.86684
],
[
-4.15953,
1.83814,
-8.10758
],
[
-4.30018,
2.93297,
-8.90588
],
[
-4.22767,
4.2973,
-8.39461
],
[
-3.99602,
4.50499,
-7.02534
],
[
-4.98981,
2.98904,
-10.0002
],
[
-5.15638,
4.35866,
-10.3461
],
[
-4.70689,
5.13781,
-9.4169
],
[
-4.18434,
5.64103,
-6.33494
],
[
-3.74539,
1.30778,
-6.19863
],
[
-5.14561,
2.12827,
-10.5466
],
[
-5.78313,
4.70033,
-11.3165
],
[
-4.86881,
6.30856,
-6.75095
],
[
-4.27489,
5.79072,
-5.3122
],
[
-3.9578,
3.56833,
-3.3774
],
[
-4.3472,
2.33596,
-2.82942
],
[
-5.17799,
2.35313,
-1.59493
],
[
-5.33854,
3.49523,
-0.953688
],
[
-5.02616,
4.6677,
-1.48628
],
[
-4.62875,
4.7205,
-2.88793
],
[
-4.93131,
5.73475,
-3.53799
],
[
-4.19537,
1.24267,
-3.31607
],
[
-5.23197,
6.05472,
-0.900586
],
[
-3.68009,
3.59628,
-4.30122
],
[
-5.40669,
1.40525,
-1.29526
],
[
-5.85845,
3.46059,
0.0657355
],
[
-5.0958,
6.09313,
0.139125
],
[
-6.31349,
6.34903,
-0.945432
],
[
-4.49037,
6.77553,
-1.28515
]
] | [
false,
false,
false
] | [
0,
0,
0
] | 0 | 2442652483413987975172606619785823628524656402798589459753628143178644924852843750417532790413562361923479334701010828657137252499253210387714816293692804 | 1 | FHI-aims | DFT-PBE+MBE | null | [
[
2.004878634098467,
-2.3242769413782858,
-0.15130950045826191
],
[
-1.2049193273922734,
-0.3725726724058438,
-1.342171052648041
],
[
0.05174291605626584,
-1.492327935224625,
1.8501858662538806
],
[
-2.4627038338497598,
-0.8971816276513234,
2.0171680211438954
],
[
2.28798118641349,
1.6844005606315227,
-3.2551915054538814
],
[
-1.2783911286310483,
0.06899445751103885,
2.604968449516436
],
[
-0.7926351095573833,
1.6473719523108061,
1.4921458059882426
],
[
-0.7437681008718048,
0.8197203288536937,
-0.9769845880595852
],
[
0.846861921485075,
1.2876623740449953,
-0.8810024804860122
],
[
0.6159870959079268,
-2.9870322233430024,
-0.19348586155301792
],
[
-0.08407692648870417,
0.8260601608439604,
0.6539393596417259
],
[
0.5676231108275951,
-0.09265824900959257,
-0.5486860066542061
],
[
0.04631503117102859,
-0.28386229141536123,
0.37999227058323526
],
[
-0.8075306792472371,
1.39035724490238,
0.3999519003266004
],
[
0.5466305481293179,
1.169217660650915,
-1.4672114462454013
],
[
0.40771841133519665,
1.0130895409672191,
-1.5748671705890145
],
[
-1.2408334782427446,
1.4447531768352844,
1.1521495493556413
],
[
1.7283544163451638,
-2.3962960451363915,
0.8058394791951139
],
[
2.1789248015138876,
-2.6038973561500915,
1.5483760395161419
],
[
-2.6353103130156814,
1.9236056305679752,
-1.741146826995839
],
[
0.13332033559613982,
-0.2567302388868381,
1.1242447484956095
],
[
-1.0033846545142662,
0.1148606702066963,
0.3975061648666069
],
[
1.6264877998722804,
-0.47444666077639047,
-1.2047111796935506
],
[
0.9493920087476377,
0.31110665697298695,
1.2565139382131991
],
[
-0.00906353135626299,
-1.4229757238564062,
-0.12718908494563497
],
[
-0.8200021955290476,
0.36087693994281483,
0.4650149681780114
],
[
-0.9128707604425581,
2.074044379819913,
-1.9953341948299461
],
[
0.6076741971901829,
-0.8039184493923175,
-0.4971434327579609
],
[
-0.5679873693003601,
0.03543770944091548,
-0.2631979949836115
],
[
-0.04184631689996856,
0.21250145475446705,
0.1256284108462526
],
[
-0.3392664387639542,
1.762781178431845,
0.603146984742961
],
[
-0.6930971454639615,
-0.8188530467756818,
-0.859272728021425
],
[
0.48117243329137244,
0.46064386650483163,
-0.7169820938924083
],
[
0.5280577024286939,
0.50365238475344,
5.674930185158932
],
[
-0.0549926220025763,
-0.3165367100634192,
-1.8828130180286868
],
[
0.5584472664422295,
-2.0486416877549454,
0.6358088278008879
],
[
-0.9744304423398402,
0.07196229678199544,
-4.040771275306638
],
[
-1.6196015801728663,
-0.39290523344275397,
-2.1807937943920033
],
[
-0.1279813471238988,
0.5068743376732541,
1.1182258108742074
],
[
-1.2542590048103681,
2.2362174555873513,
-0.5176242990302111
],
[
0.5230404756073952,
0.005726967109839645,
0.2549488414986017
],
[
-0.18560833843843613,
0.7586766797928287,
0.024853615781378197
],
[
1.7158568816010131,
-0.9047746822443172,
2.2569194787894946
],
[
0.998688322061832,
-0.5822021225589746,
-0.20732117890250215
],
[
0.3134379111986828,
-1.1636844009931993,
-0.06714411119760054
],
[
-2.274026617778279,
0.28008918073497063,
4.2054074321756305
],
[
-1.6353427498887814,
-0.4465071686332382,
1.044654272196461
],
[
2.1552349915529936,
-0.9139808815024132,
-2.962375393865125
],
[
-1.7931317147518702,
0.38043284987886533,
3.613014745200016
],
[
0.608333331569472,
2.34798843339113,
-0.784500003665632
],
[
-0.35235502624427023,
0.3363220161091039,
0.49248612799903724
],
[
1.112879016863264,
-0.6900703310117001,
-0.707311898722576
],
[
0.9401858094895418,
-0.5190119503550301,
-0.8836607000551185
],
[
-0.9484813625657252,
-0.46778159800686925,
-0.433409474691103
],
[
0.9579087187537143,
-0.4741301028179161,
-3.494244801026681
],
[
0.030869431187299696,
0.41523080869493534,
0.14399744525854388
],
[
0.7398609951103612,
-0.09920536141650413,
-1.201098949838631
],
[
0.5414095100196865,
-0.4837092333695572,
1.9545849463945586
],
[
0.7631171640322494,
0.34571815014228446,
-0.7629263619750868
],
[
-0.7104948239488795,
-0.0662130838868548,
-0.37472526652346927
]
] | null | [] | null | null | null | -50,079.852521 | null | 2.057095 | 5.721656 | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} | MD_8281391655852507181021651 | 2024-08-16T14:13:43 | 344703141308619398959230165475195282740334810516758598733402427556265324688682094651598453721876652226408432922533630648170185396713067456468398723090393 | PO_3447031413086193989592301 | null | null | null | [
"md22_AT-AT_1031"
] | [
"DS_eqt5dbhsmm68_0"
] | 2023-12-02T04:20:44 | 10066453701387514694522078238645248611542957505392047067550373967962464571414339072724689242582081287186038696176923997438487068562965334771980594272940687 | CO_1006645370138751469452207 | MD22_AT_AT | [
"Stefan Chmiela",
"Valentin Vassilev-Galindo",
"Oliver T. Unke",
"Adil Kabylda",
"Huziel E. Sauceda",
"Alexandre Tkatchenko",
"Klaus-Robert Müller"
] | Dataset containing MD trajectories of AT-AT DNA base pairs from the MD22 benchmark set. {DESC} | [
"C",
"H",
"N",
"O"
] | 4 | 19,999 | 20,001 | 1,200,060 | 0 | 19,999 | 0 | 19,999 | 0 | 19,999 | -50,081.058815 | 0.225768 | 0 | 2023-12-01T23:24:59 | [
[
0,
0,
0
]
] | [
0
] | 2023 | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | CC0-1.0 | {'source-publication': 'https://doi.org/10.1126/sciadv.adf0873', 'source-data': 'http://sgdml.org/', 'other': None} | 10.60732/3e801453 | 10775358422582224270499042887942434282022649429522670162902419769876441891219243980389007507223712799641938009572539669549945113269428991556737039047300460 | DS_eqt5dbhsmm68_0 | MD22_AT_AT__Chmiela-Vassilev-Galindo-Unke-Kabylda-Sauceda-Tkatchenko-Müller__DS_eqt5dbhsmm68_0 |
C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | 4 | 60 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.889841,
-3.53087,
-5.18415
],
[
0.376969,
-3.5698,
-4.67395
],
[
0.662564,
-4.10431,
-3.49082
],
[
-0.399269,
-4.6964,
-2.99824
],
[
-1.75962,
-4.75822,
-3.36825
],
[
-2.01108,
-4.0626,
-4.61229
],
[
-0.352895,
-5.54959,
-1.87715
],
[
-1.67038,
-6.07697,
-1.74254
],
[
-2.53096,
-5.54832,
-2.56205
],
[
-3.28865,
-3.9881,
-5.15802
],
[
1.15581,
-3.04597,
-5.2518
],
[
0.511973,
-5.74187,
-1.25706
],
[
-1.66577,
-6.89785,
-1.11452
],
[
-3.94214,
-4.75813,
-4.98242
],
[
-3.3238,
-3.36999,
-6.02194
],
[
-1.81007,
-1.19744,
-7.10809
],
[
-0.777211,
-0.287677,
-7.29533
],
[
-1.14661,
0.958183,
-7.86329
],
[
-2.4623,
1.35292,
-8.03711
],
[
-3.49634,
0.507577,
-7.83028
],
[
-3.1215,
-0.945801,
-7.3875
],
[
-4.02528,
-1.85209,
-7.28411
],
[
0.374653,
-0.536839,
-7.00436
],
[
-4.8123,
0.672697,
-8.4212
],
[
-1.43991,
-2.0789,
-6.84073
],
[
-0.415645,
1.69632,
-8.07377
],
[
-2.63602,
2.36247,
-8.33406
],
[
-5.66534,
0.19317,
-7.91948
],
[
-4.82038,
0.304213,
-9.46923
],
[
-5.03909,
1.67498,
-8.56298
],
[
-2.78649,
5.03496,
-5.54804
],
[
-1.66778,
5.66865,
-6.12034
],
[
-1.49314,
6.93021,
-6.5072
],
[
-2.72402,
7.57663,
-6.43662
],
[
-3.86428,
7.085,
-5.83212
],
[
-3.88108,
5.73532,
-5.31232
],
[
-3.09125,
8.83219,
-7.05143
],
[
-4.42308,
9.00022,
-6.7565
],
[
-4.90088,
8.01613,
-5.97268
],
[
-4.89896,
5.22094,
-4.5898
],
[
-0.682412,
5.13618,
-6.06491
],
[
-2.46663,
9.55146,
-7.44637
],
[
-5.1235,
9.82708,
-6.7376
],
[
-5.76298,
5.76162,
-4.6561
],
[
-5.00207,
4.22181,
-4.4526
],
[
-3.00374,
2.49783,
-4.37448
],
[
-1.78379,
1.90019,
-3.97148
],
[
-1.96996,
0.651745,
-3.44127
],
[
-3.13584,
-0.0408409,
-3.28542
],
[
-4.34603,
0.476185,
-3.63882
],
[
-4.1984,
1.87882,
-4.09622
],
[
-5.22176,
2.52132,
-4.41183
],
[
-0.67864,
2.43855,
-4.05263
],
[
-5.65351,
-0.137895,
-3.83553
],
[
-2.95798,
3.38626,
-5.00659
],
[
-1.05165,
0.312369,
-3.25449
],
[
-3.06462,
-1.11826,
-3.18449
],
[
-5.69708,
-0.476986,
-4.90512
],
[
-6.50911,
0.55882,
-3.73458
],
[
-5.8354,
-1.11042,
-3.32179
]
] | [
false,
false,
false
] | [
0,
0,
0
] | 0 | 127353242889718834744219696950194182010368627294124949747592250683045340321179525693733833515340544905266384910321566139803328965779191176929926898101100 | 1 | FHI-aims | DFT-PBE+MBE | null | [
[
-0.7623669650347692,
0.557384845896665,
-1.2606638829564858
],
[
-1.8274413937580196,
0.5594576500631133,
0.09150953389726584
],
[
0.9650984871804327,
0.2535950141748252,
-0.8632362071179391
],
[
-0.5098361059696646,
-1.8703371653364862,
2.698964481131362
],
[
0.29806663728903954,
1.5367934873642934,
-1.9096770803951046
],
[
0.35741518352843044,
-0.8654781312895998,
1.1753276628905085
],
[
0.25847434314571993,
-0.20553067505244665,
0.3442043092751147
],
[
2.8613066769040123,
1.791080592637372,
-0.2380997189280262
],
[
-0.19541079412516524,
-0.7021515703584055,
-0.4603099629047971
],
[
1.9935996306739225,
1.1801280691923042,
-0.7889534971362229
],
[
-0.2760433098410453,
-0.2445605367681756,
0.17031988996724298
],
[
-1.9217279648690793,
0.3329105620552442,
-1.4667734687960055
],
[
-1.1486500661708634,
-1.553224146332228,
1.5340745580497261
],
[
0.3057355790638595,
0.5777833203715041,
-0.09796297983975213
],
[
-0.7019824503531931,
-1.0802085009845572,
0.8423000177547326
],
[
0.07308802891925484,
2.1928663609179284,
-0.8361249693592883
],
[
0.4252392438751923,
1.2936986573079579,
-0.43008865161439563
],
[
0.3252377175110733,
0.9761910249582044,
0.10046682319897238
],
[
0.19923637537127553,
-1.007374152073121,
0.4670444082405592
],
[
1.680627883592171,
-2.9890313085328204,
0.5043548832366296
],
[
-3.385301162797221,
-0.22612255343068235,
-0.3499604604268795
],
[
2.284134790397507,
1.758687607023629,
-0.03608318412747582
],
[
0.4446772034486332,
-0.24490831688145834,
0.0315866734658155
],
[
-1.0608724470552828,
-1.3307619569117948,
-0.6565845699796621
],
[
0.12019185314023523,
-1.7226737187341863,
0.8534229104052349
],
[
-0.801238547771261,
-1.5831236959716872,
0.7236861843554401
],
[
0.07992524718126139,
0.788888450980372,
-0.45543150121598025
],
[
0.34074862383527643,
-0.049909915384387764,
0.1896056415359928
],
[
0.07833465185018762,
-0.3623456821419279,
0.2962271320015764
],
[
-0.5540978468209999,
2.378499416895588,
0.029401296085641213
],
[
2.361409623548364,
-0.1560387896296606,
-0.9914768715831634
],
[
0.5359846606217222,
-0.5210674088799182,
1.4119005317201947
],
[
-2.1700351602142662,
0.33125318600416354,
-0.3220565268489258
],
[
1.4128068414917172,
0.7488894015424649,
-1.1169682518610902
],
[
-1.2686038503806847,
0.8323869836030571,
-0.20525964940306793
],
[
-0.304162763015385,
1.2567697864262126,
-0.03715267302197615
],
[
0.34116752107895615,
-0.7631995558296606,
0.6956859824668269
],
[
-0.7434818977860608,
-1.4790802014829938,
2.508986341942863
],
[
0.3573449336801115,
-0.5096886680164026,
-0.6764149746934034
],
[
-0.24971132502948803,
1.8036345007165937,
-0.6688739570250902
],
[
-1.1075799233666117,
-0.2741335547052632,
-0.13426870854844578
],
[
-0.2933742076059564,
-0.7295143199196799,
0.20587802152469042
],
[
0.7020778513817745,
0.7715775007032551,
-1.0493115769553847
],
[
0.19066762844051832,
-0.11482641256461483,
0.17754955336954986
],
[
-0.03596900644190556,
-1.0593070029044713,
-0.01764468042073578
],
[
1.643790077328617,
-1.120545790432889,
0.31856051279245995
],
[
-0.8431542906015743,
1.8969193610275499,
-0.6153930076844886
],
[
0.44564855937600645,
0.24914195434527325,
0.14946782696560373
],
[
-0.9779646168077385,
-1.1254936346879467,
-1.0036882032415706
],
[
2.2498077657497975,
1.9558771966907964,
0.2800917825812046
],
[
-1.8198179842922952,
0.6736570176853257,
-1.114257995367303
],
[
-0.5214750314565837,
0.06125656681101699,
0.10267839249790264
],
[
-0.5104345306034928,
-0.45500653299775445,
-0.1574420520318838
],
[
-1.0751088823658475,
-1.5159570354400582,
-0.9621887558087028
],
[
0.11972612266434284,
-0.35671572053251394,
0.9896338971673883
],
[
0.5562313607329092,
-1.1378263858372755,
0.5690411170251446
],
[
0.3914755189371514,
-0.22367204791925985,
0.6100115223904249
],
[
-0.037242393352946476,
0.3435850698714143,
0.28109262609923036
],
[
0.4781846465326216,
-0.2119346859164863,
0.28960760154115084
],
[
0.2256264680820596,
0.6888171084089729,
0.27965120328557463
]
] | null | [] | null | null | null | -50,081.179933 | null | 1.597954 | 3.466005 | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} | MD_8281391655852507181021651 | 2024-08-16T14:12:49 | 12775989737811303190406544686562175761099116773199157552577933973745390820333772040074750537728337222578521475351300820312925210620063323259784859756979423 | PO_1277598973781130319040654 | null | null | null | [
"md22_AT-AT_8562"
] | [
"DS_eqt5dbhsmm68_0"
] | 2023-12-02T04:20:44 | 10075790181810307432821562564368488340939877653780043326878424593582325735664891570760008977578728090050995487447984176333697288025173492011514202316260825 | CO_1007579018181030743282156 | MD22_AT_AT | [
"Stefan Chmiela",
"Valentin Vassilev-Galindo",
"Oliver T. Unke",
"Adil Kabylda",
"Huziel E. Sauceda",
"Alexandre Tkatchenko",
"Klaus-Robert Müller"
] | Dataset containing MD trajectories of AT-AT DNA base pairs from the MD22 benchmark set. {DESC} | [
"C",
"H",
"N",
"O"
] | 4 | 19,999 | 20,001 | 1,200,060 | 0 | 19,999 | 0 | 19,999 | 0 | 19,999 | -50,081.058815 | 0.225768 | 0 | 2023-12-01T23:24:59 | [
[
0,
0,
0
]
] | [
0
] | 2023 | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | CC0-1.0 | {'source-publication': 'https://doi.org/10.1126/sciadv.adf0873', 'source-data': 'http://sgdml.org/', 'other': None} | 10.60732/3e801453 | 10775358422582224270499042887942434282022649429522670162902419769876441891219243980389007507223712799641938009572539669549945113269428991556737039047300460 | DS_eqt5dbhsmm68_0 | MD22_AT_AT__Chmiela-Vassilev-Galindo-Unke-Kabylda-Sauceda-Tkatchenko-Müller__DS_eqt5dbhsmm68_0 |
C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | 4 | 60 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-3.86442,
-3.6447,
-6.71
],
[
-2.94728,
-4.59518,
-6.23159
],
[
-3.26174,
-5.84556,
-5.81012
],
[
-4.61382,
-5.99969,
-5.93477
],
[
-5.61552,
-5.13282,
-6.30984
],
[
-5.15974,
-3.96618,
-6.98321
],
[
-5.27523,
-7.07238,
-5.39018
],
[
-6.5836,
-6.82066,
-5.54302
],
[
-6.82583,
-5.68151,
-6.10371
],
[
-6.1992,
-3.1358,
-7.39302
],
[
-1.87898,
-4.33374,
-6.13619
],
[
-4.77602,
-7.86939,
-4.92028
],
[
-7.32555,
-7.62358,
-5.316
],
[
-7.08715,
-3.42597,
-6.98496
],
[
-5.97221,
-2.20445,
-7.38037
],
[
-3.04198,
-0.919427,
-6.64397
],
[
-2.02591,
-0.449274,
-5.79966
],
[
-1.53584,
0.801248,
-6.1993
],
[
-2.29917,
1.71197,
-6.90524
],
[
-3.34814,
1.26759,
-7.63131
],
[
-3.7119,
-0.125544,
-7.58663
],
[
-4.68958,
-0.586011,
-8.19134
],
[
-1.47859,
-1.12867,
-4.9361
],
[
-3.95554,
2.22943,
-8.61644
],
[
-3.36864,
-1.95432,
-6.605
],
[
-0.895154,
1.2964,
-5.53285
],
[
-1.89171,
2.77144,
-6.92439
],
[
-4.01434,
2.02871,
-9.76046
],
[
-3.44912,
3.28782,
-8.51904
],
[
-4.97014,
2.42357,
-8.27259
],
[
-0.920841,
4.9379,
-4.7681
],
[
-0.229926,
5.01341,
-5.91201
],
[
-0.497675,
5.72908,
-6.99363
],
[
-1.64756,
6.45502,
-6.81719
],
[
-2.27613,
6.67689,
-5.54114
],
[
-1.93549,
5.80365,
-4.57046
],
[
-2.33915,
7.40949,
-7.53679
],
[
-3.32262,
7.97891,
-6.85982
],
[
-3.32119,
7.60857,
-5.6139
],
[
-2.68084,
5.82931,
-3.46402
],
[
0.661408,
4.37074,
-5.94967
],
[
-1.9196,
7.72868,
-8.41933
],
[
-4.07859,
8.67443,
-7.1559
],
[
-3.52231,
6.37729,
-3.28145
],
[
-2.54271,
5.02704,
-2.82504
],
[
-0.0264985,
3.00401,
-2.75095
],
[
0.678022,
1.96955,
-3.27724
],
[
1.07699,
1.14498,
-2.18138
],
[
0.345554,
0.986685,
-1.04276
],
[
-0.628242,
1.90959,
-0.6965
],
[
-0.92232,
3.00814,
-1.71172
],
[
-1.90227,
3.79956,
-1.51834
],
[
1.08527,
1.85214,
-4.43161
],
[
-1.55345,
1.52416,
0.37123
],
[
-0.311389,
3.73803,
-3.5048
],
[
1.6896,
0.475592,
-2.44996
],
[
0.581863,
0.176562,
-0.357386
],
[
-1.72635,
2.47042,
1.00812
],
[
-1.01749,
0.745528,
0.977055
],
[
-2.4762,
1.09007,
-0.164963
]
] | [
false,
false,
false
] | [
0,
0,
0
] | 0 | 10988545992522992785917310607843318595749281549644309509328375271144356213795842177858726922523939804661723054405512592184337094511177737201027397778805565 | 1 | FHI-aims | DFT-PBE+MBE | null | [
[
0.9948505988666295,
-0.36133009482857603,
-0.9633248953308984
],
[
-1.579828024075242,
-0.31852798971453444,
-0.08240784212957034
],
[
-0.689766782284396,
1.6160804149361379,
-1.0469005327785117
],
[
1.879829567680326,
-1.0534832037506217,
1.7750228649629824
],
[
1.5649671456685088,
0.10829274302991244,
-1.7450105686533819
],
[
-1.300207609303437,
0.36277368584742675,
2.781920011893197
],
[
1.8919845260036625,
-1.5001378103371221,
0.5297879301743276
],
[
-1.7508950775526924,
-2.352806185334486,
0.7148832712636197
],
[
-1.756129124893494,
0.9451423265653796,
-0.5634384748011878
],
[
1.2652257866868282,
-2.968832308935924,
0.13438665891105542
],
[
-0.5859010806216952,
0.4009059106124134,
-0.13222409104953284
],
[
-0.8847057749591228,
0.9910042028506469,
-0.6776378424234001
],
[
0.3949038849915323,
0.8930013280353063,
0.013106583583434799
],
[
0.07400648063986942,
0.07598301649565845,
-0.2407752841386928
],
[
0.5345102810891021,
3.2405474475666507,
-0.47562616440248656
],
[
0.15306401210207993,
0.0767258435954756,
0.18709746176638248
],
[
0.5250785884907231,
-1.0887902571464847,
-0.9757357018672481
],
[
0.27396833746940186,
1.8241370490407942,
1.8208457135547391
],
[
0.9368294278476359,
-0.017728589961783427,
-0.2759691572233753
],
[
0.8661025743857683,
1.2512191811269366,
-1.5755002865059629
],
[
-1.074193899773545,
-0.38229620542347387,
0.8504958333919448
],
[
0.12563708366703272,
-0.17516409401397826,
-0.2985765991509105
],
[
-0.3661755997984283,
0.2932133267804852,
0.06623953599023416
],
[
-0.06232592561320562,
2.040688711099577,
-0.7011541959686919
],
[
0.4208538320477253,
0.7287641209221996,
0.03783708867383921
],
[
-0.2210719362493803,
-1.1511131472724174,
-0.5024338534338333
],
[
-0.5704894780954243,
-1.253812354540192,
-0.026086283798856462
],
[
0.3194126174341066,
-0.33632158246806493,
1.8838060560080105
],
[
-0.5848733513592511,
-1.8283954040438326,
-0.14577537351846823
],
[
-0.6123618568218371,
0.02960944378436406,
-0.3006121101880044
],
[
0.16602597639900624,
-0.21957283917753675,
0.7780083973117131
],
[
0.3104232386955136,
-0.4689611016329654,
0.07512570816154372
],
[
-1.3032691150388185,
0.8339394185226984,
-1.0245983741424365
],
[
-0.27036868320461366,
1.617034425221951,
2.922120496214205
],
[
-0.5266527054623147,
0.9568246161561994,
-3.2501829514533624
],
[
-0.8109911347385044,
-0.3603253485411993,
1.5722739971757587
],
[
2.8148680580368675,
-0.9451379901549896,
-4.519103359792521
],
[
-0.5919850643989484,
0.7107680178034532,
1.7139228425670465
],
[
0.46631589129502926,
-1.4898431720711212,
1.4751340680280398
],
[
0.15244303813422344,
-1.766597219575097,
2.0053816577037136
],
[
-0.1459726801912159,
0.10349927498474087,
-0.08346982903409587
],
[
-0.7441236865237897,
-0.08596022952110693,
0.060158154059214965
],
[
-0.031669282083746135,
0.47105125144097404,
-1.0151449994921071
],
[
0.49875224101267296,
0.09942608470535814,
-0.8375386391464475
],
[
0.14969028481861377,
0.3848768032465981,
0.23995700349808863
],
[
-2.0420503439620554,
2.920407614110131,
-2.5834902088544722
],
[
1.4671247180376004,
-0.6447938701290908,
1.6121993276370348
],
[
-1.7886348571773785,
1.6152521605516368,
-0.7722062802098139
],
[
-0.7482649584462964,
1.9296028861374273,
0.40037816946794313
],
[
0.9401771366687617,
-0.5192591257472635,
-2.4138368251641813
],
[
-1.426314759856752,
-1.067034486219557,
3.462636705693539
],
[
2.1057392033608564,
-1.0929705567625019,
-1.1387543776607483
],
[
-0.45919984184494184,
0.03958041237885086,
0.6216027473630535
],
[
-0.6229513709943619,
0.7850940918890701,
0.7579438264369086
],
[
0.22463863379520407,
-0.45462492888342926,
0.5021693324000397
],
[
2.372012146952059,
-2.855912182378779,
-0.8972813650902948
],
[
0.19583879783066407,
-0.22206063781831378,
-0.2491514944481314
],
[
-0.48356613182668523,
-1.5170671564999136,
-0.63450356827348
],
[
-0.8187446365159305,
0.44293830288221936,
-0.1630390569223334
],
[
0.7683989118873418,
0.7104774783073193,
1.3170719093103775
]
] | null | [] | null | null | null | -50,080.816477 | null | 1.837162 | 5.407316 | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} | MD_8281391655852507181021651 | 2024-08-16T14:11:42 | 1994840568676382125481817414748489355740413968952524799019269659404558967112318904186421035028550226928040193837771600757187934336038759172402016942874923 | PO_1994840568676382125481817 | null | null | null | [
"md22_AT-AT_10970"
] | [
"DS_eqt5dbhsmm68_0"
] | 2023-12-02T04:20:44 | 10084540580519341449725706778824756452645310829212210362170365821327021318649315273350603205372715622714692671249726060287263073550455818415609304823040798 | CO_1008454058051934144972570 | MD22_AT_AT | [
"Stefan Chmiela",
"Valentin Vassilev-Galindo",
"Oliver T. Unke",
"Adil Kabylda",
"Huziel E. Sauceda",
"Alexandre Tkatchenko",
"Klaus-Robert Müller"
] | Dataset containing MD trajectories of AT-AT DNA base pairs from the MD22 benchmark set. {DESC} | [
"C",
"H",
"N",
"O"
] | 4 | 19,999 | 20,001 | 1,200,060 | 0 | 19,999 | 0 | 19,999 | 0 | 19,999 | -50,081.058815 | 0.225768 | 0 | 2023-12-01T23:24:59 | [
[
0,
0,
0
]
] | [
0
] | 2023 | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | CC0-1.0 | {'source-publication': 'https://doi.org/10.1126/sciadv.adf0873', 'source-data': 'http://sgdml.org/', 'other': None} | 10.60732/3e801453 | 10775358422582224270499042887942434282022649429522670162902419769876441891219243980389007507223712799641938009572539669549945113269428991556737039047300460 | DS_eqt5dbhsmm68_0 | MD22_AT_AT__Chmiela-Vassilev-Galindo-Unke-Kabylda-Sauceda-Tkatchenko-Müller__DS_eqt5dbhsmm68_0 |
C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | 4 | 60 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-6.26989,
-1.75154,
-7.17943
],
[
-7.18806,
-1.17686,
-6.24755
],
[
-8.30782,
-1.7863,
-5.71141
],
[
-8.53086,
-3.01037,
-6.25355
],
[
-7.51354,
-3.71745,
-7.15945
],
[
-6.41681,
-2.97471,
-7.54277
],
[
-9.51446,
-3.98752,
-6.12004
],
[
-9.2161,
-4.99042,
-7.03069
],
[
-7.99553,
-4.96839,
-7.46873
],
[
-5.31843,
-3.51202,
-8.22193
],
[
-7.01368,
-0.141804,
-5.83528
],
[
-10.4116,
-3.75193,
-5.71756
],
[
-9.96982,
-5.73361,
-7.21981
],
[
-5.54095,
-4.25216,
-8.82708
],
[
-4.7803,
-2.72499,
-8.57832
],
[
-4.44553,
0.184425,
-8.38188
],
[
-4.26642,
1.26925,
-7.52975
],
[
-3.27731,
2.14108,
-7.8907
],
[
-2.23999,
1.85876,
-8.78114
],
[
-2.39803,
0.755504,
-9.59791
],
[
-3.44052,
-0.24022,
-9.2774
],
[
-3.40044,
-1.33526,
-9.80008
],
[
-4.98634,
1.36507,
-6.53261
],
[
-1.56321,
0.829747,
-10.9042
],
[
-5.09602,
-0.502593,
-8.04221
],
[
-2.95168,
2.67913,
-7.10915
],
[
-1.70766,
2.74033,
-8.91799
],
[
-0.762234,
1.55872,
-10.73
],
[
-2.29351,
1.37338,
-11.5544
],
[
-1.28695,
-0.0936999,
-11.3864
],
[
1.63308,
3.70328,
-3.57851
],
[
2.48319,
3.583,
-4.57685
],
[
3.81798,
3.37621,
-4.51172
],
[
4.19403,
3.33667,
-3.23897
],
[
3.49982,
3.60477,
-2.07162
],
[
2.16174,
3.59631,
-2.28866
],
[
5.56773,
3.18463,
-2.88594
],
[
5.5087,
3.20839,
-1.47783
],
[
4.33506,
3.45075,
-0.974091
],
[
1.32788,
3.48948,
-1.31658
],
[
1.99307,
3.75084,
-5.55197
],
[
6.36113,
2.86383,
-3.44228
],
[
6.39792,
3.02712,
-0.895823
],
[
1.70438,
3.76235,
-0.383757
],
[
0.271064,
3.33053,
-1.46169
],
[
-1.7128,
3.23144,
-3.23972
],
[
-2.50374,
2.97795,
-4.32799
],
[
-3.54252,
2.13352,
-4.13837
],
[
-4.0417,
1.89417,
-2.90527
],
[
-3.44159,
2.16843,
-1.66066
],
[
-2.11554,
2.82383,
-1.89357
],
[
-1.39334,
3.02073,
-0.954598
],
[
-2.28944,
3.51269,
-5.43243
],
[
-4.01943,
1.99596,
-0.228743
],
[
-1.00152,
3.98297,
-3.3218
],
[
-4.20118,
1.96458,
-4.97259
],
[
-5.00125,
1.50734,
-2.89553
],
[
-4.92961,
2.45595,
-0.13962
],
[
-3.25867,
2.26202,
0.565404
],
[
-4.13576,
0.956293,
-0.1613
]
] | [
false,
false,
false
] | [
0,
0,
0
] | 0 | 1930265364321067034016090919194486302373422517290060386994580347709978392134361325670915153323649742940215250801052084948113115256465892505752757365500785 | 1 | FHI-aims | DFT-PBE+MBE | null | [
[
-1.91594319340874,
4.733365397165352,
3.2463278826165998
],
[
-0.066959813756023,
-1.3976380779472897,
-0.35034683459263377
],
[
0.6833055308032077,
-0.18938448460609977,
-1.1274710378258137
],
[
3.254103066445976,
-1.229749613285753,
-1.655415993584366
],
[
-3.4012027796975683,
0.6937953075367611,
2.550520480658851
],
[
1.7348807139822031,
-2.8992372585858615,
-1.0309685610054335
],
[
0.34512883197027533,
1.9904513967307393,
-0.5522982365091255
],
[
-0.37154971319482877,
-0.47602077774798196,
1.5917878439310258
],
[
0.3968890936681015,
0.6064036289458956,
-1.5990643405655454
],
[
-0.9314219240912318,
1.5897497310476978,
1.344942018887289
],
[
0.2173525970578264,
-1.0561544325508982,
-0.8418490310741664
],
[
-0.2938312652610686,
-0.2672347594157178,
-0.003259822791750464
],
[
-0.04468020445397623,
-0.5636206040375704,
-0.03033024191939972
],
[
-0.06871259083568498,
-1.2000452021138466,
-1.1441315265444216
],
[
0.5530137442234853,
-0.398249425607463,
-0.6015641949505894
],
[
1.923614303388755,
1.005409758166424,
-0.7203384755343142
],
[
-0.3317757234561657,
-1.09137475773896,
-0.635522624715144
],
[
0.5360670524191334,
-0.47024901551881304,
0.7599255659851658
],
[
-3.603426941827595,
-2.4381207233485136,
-0.6869567883516375
],
[
1.6235000131135295,
1.8472284343678602,
0.10126168722347026
],
[
0.7255768592855059,
1.365782807221914,
-0.24507179955316358
],
[
-0.7798426989067082,
-1.3945505537495675,
-0.1923106943373118
],
[
-0.011256714275139391,
0.6789864660547086,
0.6804998732808393
],
[
-1.9674033755075742,
0.7852198477903819,
0.8471958250851096
],
[
-1.0106177870448851,
-1.022876819217583,
0.5258981700544443
],
[
-0.07421549562067026,
1.1446258773288887,
1.074198236183935
],
[
1.8518033473293727,
1.109951939849974,
-0.5432481480250716
],
[
0.2991993076829231,
-0.431361388063878,
-0.15658821282608112
],
[
0.5220951381423622,
-0.42355758392592724,
-0.23462365235935465
],
[
0.31909475855251523,
-0.43644236011791054,
0.03295030107707356
],
[
0.19026043950489174,
-0.4000793907920681,
1.645251447630067
],
[
0.1848962998523884,
0.3982355490942148,
-0.8731449048592247
],
[
-1.121772994573276,
-0.14706155284015981,
-0.4214093262186919
],
[
3.1677868176318453,
0.7229359853579597,
-1.5999402954643371
],
[
2.5107209060988867,
-0.9157111092480471,
-0.6951829588615802
],
[
-1.58697876480845,
0.5950899342382309,
-2.563070052327683
],
[
-1.694742899411814,
-0.23219743074611643,
1.8575404182754214
],
[
0.7919629659469241,
-0.03554494886986166,
-0.9748857654307965
],
[
-0.4958034819474326,
0.24907343906111032,
0.5017617098233741
],
[
-3.015565803709593,
0.15919916552193583,
3.2124214897767263
],
[
0.5599476644371901,
-0.27725056649363783,
0.012184749462715987
],
[
-0.49540019578115707,
0.1499699832887726,
-0.02174427943939396
],
[
0.25483522754638216,
0.019911148675204188,
0.22177486837360888
],
[
-0.7532214755221341,
-0.6920477341495672,
-0.7510619431478845
],
[
1.6136260066553645,
0.4966751004358345,
0.7197877514147767
],
[
-1.0560069945976363,
-0.34328802575969514,
1.7240787157005655
],
[
1.1168988692948492,
1.3756091131657884,
-1.676733787061898
],
[
-1.4119482322344854,
-0.4265870002244227,
-0.6741036679555017
],
[
1.0170226651910028,
0.37230121311542613,
3.2249970799078977
],
[
0.6109265049827275,
1.1309705210105916,
-2.9364219776806206
],
[
-1.663655173325479,
-0.6524693165194958,
-0.8584574828680938
],
[
2.064031608229266,
0.9197743257835326,
1.504240054566118
],
[
0.04987479046022828,
-0.39735308957983784,
0.15270755916801707
],
[
3.916390016088566,
-0.2807353058830895,
-1.519456518624836
],
[
-0.15068419008001535,
-0.7796605696703256,
-0.10277162532128892
],
[
0.9711521160849553,
0.15507393831787242,
0.6480158230489049
],
[
-2.0275103599241864,
-1.0790940435143122,
-0.20734329459549147
],
[
-2.3409807942007945,
1.4356293693745994,
0.45361020885215536
],
[
-0.785532069338466,
0.15570315146547,
-0.9440755696094251
],
[
-0.5333004225902755,
-1.8421548342114906,
0.5372985929699102
]
] | null | [] | null | null | null | -50,080.754818 | null | 1.958704 | 6.050969 | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} | MD_8281391655852507181021651 | 2024-08-16T15:05:38 | 12987139156342608607812635820566746469838860688888108179805132559825983097016760912650997863009467589745547074623478323717826828296935540755052443884562357 | PO_1298713915634260860781263 | null | null | null | [
"md22_AT-AT_16940"
] | [
"DS_eqt5dbhsmm68_0"
] | 2023-12-02T04:20:44 | 10086933436239257640919402037864381325781471116341418484558015086060576190130459457889239905682549076471887085468623477516452481213803054378888981810146257 | CO_1008693343623925764091940 | MD22_AT_AT | [
"Stefan Chmiela",
"Valentin Vassilev-Galindo",
"Oliver T. Unke",
"Adil Kabylda",
"Huziel E. Sauceda",
"Alexandre Tkatchenko",
"Klaus-Robert Müller"
] | Dataset containing MD trajectories of AT-AT DNA base pairs from the MD22 benchmark set. {DESC} | [
"C",
"H",
"N",
"O"
] | 4 | 19,999 | 20,001 | 1,200,060 | 0 | 19,999 | 0 | 19,999 | 0 | 19,999 | -50,081.058815 | 0.225768 | 0 | 2023-12-01T23:24:59 | [
[
0,
0,
0
]
] | [
0
] | 2023 | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | CC0-1.0 | {'source-publication': 'https://doi.org/10.1126/sciadv.adf0873', 'source-data': 'http://sgdml.org/', 'other': None} | 10.60732/3e801453 | 10775358422582224270499042887942434282022649429522670162902419769876441891219243980389007507223712799641938009572539669549945113269428991556737039047300460 | DS_eqt5dbhsmm68_0 | MD22_AT_AT__Chmiela-Vassilev-Galindo-Unke-Kabylda-Sauceda-Tkatchenko-Müller__DS_eqt5dbhsmm68_0 |
C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | 4 | 60 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-3.67881,
-3.19993,
-5.50515
],
[
-2.62789,
-4.06155,
-5.21288
],
[
-2.61816,
-5.38988,
-5.03782
],
[
-3.928,
-5.84758,
-5.13181
],
[
-4.99318,
-5.07799,
-5.52918
],
[
-4.80893,
-3.72711,
-5.80721
],
[
-4.32325,
-7.14181,
-5.00671
],
[
-5.67705,
-7.12775,
-5.33638
],
[
-6.15412,
-5.90383,
-5.55159
],
[
-5.76176,
-2.8562,
-6.25025
],
[
-1.80687,
-3.43126,
-4.92858
],
[
-3.72845,
-7.87878,
-4.56252
],
[
-6.31027,
-7.94811,
-5.02073
],
[
-6.71543,
-3.19759,
-6.4002
],
[
-5.64295,
-1.83963,
-6.14009
],
[
-2.58069,
-0.815039,
-6.24832
],
[
-1.21438,
-0.854222,
-6.50389
],
[
-0.654227,
0.2659,
-7.14415
],
[
-1.46719,
1.41943,
-7.37506
],
[
-2.8307,
1.22795,
-7.54835
],
[
-3.47003,
0.0659888,
-6.89927
],
[
-4.70699,
-0.0647731,
-6.77747
],
[
-0.457435,
-1.795,
-6.20095
],
[
-3.85447,
2.19335,
-8.14712
],
[
-3.06393,
-1.69614,
-5.81958
],
[
0.272795,
0.505217,
-6.88129
],
[
-0.963142,
2.28281,
-7.77843
],
[
-4.29641,
1.45345,
-8.87862
],
[
-3.38594,
2.90048,
-8.75285
],
[
-4.53462,
2.66373,
-7.50544
],
[
-1.33514,
5.08643,
-4.84284
],
[
-0.595279,
5.36396,
-5.96009
],
[
-0.814769,
6.31571,
-6.89305
],
[
-1.76676,
7.11357,
-6.52191
],
[
-2.68976,
7.03992,
-5.368
],
[
-2.3987,
5.95513,
-4.51088
],
[
-2.12755,
8.22584,
-7.27224
],
[
-3.24816,
8.74188,
-6.69471
],
[
-3.60567,
8.07471,
-5.62274
],
[
-3.25457,
5.62422,
-3.50325
],
[
0.33524,
4.73236,
-6.08985
],
[
-1.58539,
8.42234,
-8.13219
],
[
-3.82547,
9.61843,
-7.07071
],
[
-4.11924,
6.15123,
-3.263
],
[
-2.94512,
4.93267,
-2.84072
],
[
-0.826305,
2.71127,
-3.47173
],
[
-0.0960289,
1.76539,
-4.0953
],
[
0.104562,
0.613216,
-3.40229
],
[
-0.837938,
0.198614,
-2.4414
],
[
-1.59961,
1.12157,
-1.73148
],
[
-1.69236,
2.47093,
-2.41453
],
[
-2.61605,
3.2654,
-2.14737
],
[
0.44257,
1.91543,
-5.19072
],
[
-2.60451,
0.838751,
-0.593083
],
[
-0.999795,
3.66591,
-3.97509
],
[
0.541123,
-0.171488,
-3.91097
],
[
-0.767237,
-0.880983,
-2.32119
],
[
-2.47919,
1.29317,
0.325375
],
[
-2.38683,
-0.194937,
-0.363956
],
[
-3.61001,
1.03178,
-0.94592
]
] | [
false,
false,
false
] | [
0,
0,
0
] | 0 | 12033838320622704359163347842713485807190227862190523919708558068615505259557556991471068095087421880999449521460914637599338611690401281517321085186003990 | 1 | FHI-aims | DFT-PBE+MBE | null | [
[
3.9705214269876765,
-0.6379163232504567,
0.5615911639750225
],
[
-0.9597126654759788,
0.7192847278095298,
0.9025024031999263
],
[
-1.416596864172629,
0.7168259831183662,
0.09176061205885029
],
[
3.195340369250282,
0.6096949644319507,
-0.48510122110476617
],
[
-2.3683175252997284,
-2.018343188359601,
-0.039040052280145565
],
[
-3.2493590334792515,
1.2100883285772241,
-0.30825069709009384
],
[
0.08433060649652264,
-0.45617302739268045,
0.18231179925991303
],
[
-0.45747828692008824,
0.7572023002602085,
1.6022299201502888
],
[
1.1202682601679252,
-0.1559802480893948,
-0.839763217676548
],
[
-1.0577112038809295,
-0.7421679654378728,
-0.024925079824606376
],
[
1.2649222379595242,
-0.4007593399412294,
-0.21337437416598595
],
[
-0.8595242398240484,
0.7077065120680714,
-0.7532084662909638
],
[
-0.08850656970214978,
-0.2986021839722119,
-0.4504012651635115
],
[
0.4724302299450129,
0.07346703118734604,
0.131286125482163
],
[
0.4012653990337493,
-0.312573230966905,
-0.2941317785010997
],
[
-0.17111432035070184,
-0.1592182457276521,
-0.6191309934407196
],
[
1.0681446072794123,
-0.5099922167437068,
0.05182357328952095
],
[
-2.683192956542716,
1.5321188369638092,
0.24860380581586689
],
[
-1.2300791804753977,
-2.3571946326492266,
-1.5425825952350227
],
[
0.05085785469565473,
0.9429958034223002,
1.3295824532856988
],
[
0.11346131057382416,
0.23455166794687968,
0.7622065178503369
],
[
0.9190414724276125,
-0.1741090453660768,
-0.1823048610032889
],
[
-0.8212424089006047,
0.5225764796956588,
0.31625484338806537
],
[
1.4994223026227622,
-3.2900996090938586,
-1.2506988118801294
],
[
0.4948928357655201,
0.41503393566322666,
-0.4674346851756645
],
[
1.160020134213599,
-0.16889017546164042,
0.3890146060407928
],
[
0.29109932671533123,
0.3632524255544893,
0.18257198388331658
],
[
-0.6386925407102774,
1.0373257386372605,
0.5743879110360877
],
[
1.047021952269433,
1.548193910279759,
-0.9998851713294885
],
[
-1.2661624513310812,
0.3071995512115435,
1.1637190922763196
],
[
-0.4938260788095655,
1.8796431020335536,
-0.2427110577368153
],
[
0.3765066639117056,
-0.6640735507232945,
0.446051845542282
],
[
1.7792335194517297,
-1.4923582900973553,
0.714983008702591
],
[
-1.9978363036250102,
1.186992606839768,
1.0560026581872461
],
[
1.9981485251730948,
1.2470909184356005,
-3.990867864537835
],
[
-1.1825694682419077,
-0.6869611247620276,
-0.3083911967867318
],
[
0.8806165399612969,
-0.9610786347488476,
-0.4140083746059776
],
[
-0.6912758531001367,
0.28530284694693897,
0.28796453564435737
],
[
-0.6589435772318544,
-0.31348214258466145,
1.8153254631281939
],
[
-0.02551071204778389,
0.8428550782846602,
-0.15131470415072998
],
[
-1.1847767011304478,
0.3745977760580015,
0.050838340848899474
],
[
-0.7685290041990435,
0.21984733395522751,
0.6079040269408561
],
[
0.6327950225797966,
-0.715134783066243,
0.17752657039448258
],
[
1.2123389255696648,
-0.24361823479041567,
-0.6224743658514554
],
[
0.032738120516687966,
-0.9131179358347914,
0.4185603045924229
],
[
-1.0486481061657056,
1.2966864440667087,
0.42821488868485097
],
[
1.466808160079126,
0.30380544279924404,
-1.0776890465479327
],
[
-1.3044746371272553,
-2.018664082728465,
0.8335101138940824
],
[
0.39960845662370764,
1.1518026365244365,
1.026905344469948
],
[
-0.05473417194332877,
0.5223076222514752,
-0.9533381422025917
],
[
-0.8505782251893559,
-0.9050955766131816,
0.7369252452762911
],
[
0.9282823629688289,
-0.2484138710407823,
0.22782676271397567
],
[
0.23361370237950985,
0.5523025729195155,
-0.4075137327647858
],
[
1.1679427559962374,
-1.5210783361107183,
-3.0578891691165717
],
[
0.1749646191360355,
-0.6630284758192901,
0.000587427497078996
],
[
-0.17235973741472688,
0.7248396695191958,
-0.05179191749367351
],
[
-0.34197626161670225,
-0.015679028955025792,
0.6198031370511788
],
[
0.7059025653458068,
1.8245446716174598,
1.7949096430117941
],
[
-0.6525994088311976,
-0.8697581683445882,
0.07323980328290693
],
[
-0.4462079563163241,
-0.196562978365804,
-0.058704155655428074
]
] | null | [] | null | null | null | -50,081.409679 | null | 1.612926 | 4.634097 | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} | MD_8281391655852507181021651 | 2024-08-16T14:33:54 | 11680434822238310745003456274508562584957272003553196247050724199558920204181981971240279612361211550357145711578757630485153116682671122571874481908987325 | PO_1168043482223831074500345 | null | null | null | [
"md22_AT-AT_10561"
] | [
"DS_eqt5dbhsmm68_0"
] | 2023-12-02T04:20:44 | 10104810914037566686988250417955535975666805026910309193181339235211568869272773324858912531320209715109974093057392687941618456513108118892040388765865806 | CO_1010481091403756668698825 | MD22_AT_AT | [
"Stefan Chmiela",
"Valentin Vassilev-Galindo",
"Oliver T. Unke",
"Adil Kabylda",
"Huziel E. Sauceda",
"Alexandre Tkatchenko",
"Klaus-Robert Müller"
] | Dataset containing MD trajectories of AT-AT DNA base pairs from the MD22 benchmark set. {DESC} | [
"C",
"H",
"N",
"O"
] | 4 | 19,999 | 20,001 | 1,200,060 | 0 | 19,999 | 0 | 19,999 | 0 | 19,999 | -50,081.058815 | 0.225768 | 0 | 2023-12-01T23:24:59 | [
[
0,
0,
0
]
] | [
0
] | 2023 | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | CC0-1.0 | {'source-publication': 'https://doi.org/10.1126/sciadv.adf0873', 'source-data': 'http://sgdml.org/', 'other': None} | 10.60732/3e801453 | 10775358422582224270499042887942434282022649429522670162902419769876441891219243980389007507223712799641938009572539669549945113269428991556737039047300460 | DS_eqt5dbhsmm68_0 | MD22_AT_AT__Chmiela-Vassilev-Galindo-Unke-Kabylda-Sauceda-Tkatchenko-Müller__DS_eqt5dbhsmm68_0 |
C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | 4 | 60 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-6.94697,
-1.3506,
-7.55621
],
[
-7.63966,
-0.944113,
-6.45605
],
[
-8.94049,
-0.6733,
-6.4745
],
[
-9.4612,
-0.981298,
-7.65114
],
[
-8.8663,
-1.52722,
-8.77815
],
[
-7.47918,
-1.81182,
-8.65459
],
[
-10.7719,
-0.950766,
-7.94338
],
[
-10.8882,
-1.33425,
-9.21757
],
[
-9.79538,
-1.71536,
-9.7722
],
[
-6.87959,
-2.39871,
-9.65287
],
[
-7.09023,
-0.736034,
-5.56667
],
[
-11.4786,
-0.634231,
-7.27388
],
[
-11.7765,
-1.34649,
-9.84424
],
[
-7.50647,
-2.78561,
-10.3204
],
[
-5.88356,
-2.46576,
-9.72962
],
[
-4.05869,
-1.07871,
-7.68617
],
[
-3.60495,
-0.481261,
-6.53023
],
[
-2.28219,
-0.260527,
-6.39138
],
[
-1.54401,
-0.374391,
-7.51902
],
[
-1.87614,
-1.04963,
-8.64075
],
[
-3.272,
-1.523,
-8.73766
],
[
-3.7822,
-1.98393,
-9.76835
],
[
-4.34248,
-0.0933466,
-5.61607
],
[
-1.3271,
-0.495866,
-9.9194
],
[
-5.16951,
-1.3566,
-7.66767
],
[
-1.84884,
0.392076,
-5.68735
],
[
-0.577562,
0.15973,
-7.39415
],
[
-0.380768,
-0.00475087,
-9.69294
],
[
-2.04362,
0.215654,
-10.443
],
[
-1.37171,
-1.36389,
-10.5734
],
[
1.52919,
3.40764,
-3.12612
],
[
1.9708,
3.81255,
-4.32921
],
[
3.22949,
4.11987,
-4.6388
],
[
4.01974,
4.0149,
-3.57355
],
[
3.73904,
3.52582,
-2.29431
],
[
2.33543,
3.33689,
-1.98548
],
[
5.44174,
4.18137,
-3.56486
],
[
5.89712,
3.89795,
-2.29986
],
[
4.90127,
3.54085,
-1.49883
],
[
1.79087,
3.1149,
-0.786655
],
[
1.15545,
3.83677,
-5.09075
],
[
5.88993,
4.81846,
-4.23385
],
[
6.89759,
3.96223,
-1.95941
],
[
2.5723,
3.15922,
-0.0179372
],
[
0.708336,
3.10148,
-0.569972
],
[
-0.9377,
2.40341,
-2.62432
],
[
-1.66675,
1.7965,
-3.61378
],
[
-2.75415,
1.14197,
-3.2699
],
[
-3.33958,
1.28302,
-1.99337
],
[
-2.81483,
1.99596,
-1.03754
],
[
-1.49475,
2.57242,
-1.36
],
[
-0.754249,
3.09721,
-0.44574
],
[
-1.27154,
1.72802,
-4.81577
],
[
-3.24582,
1.97178,
0.413388
],
[
0.0601312,
2.89971,
-2.86689
],
[
-3.26334,
0.604239,
-3.93783
],
[
-4.18269,
0.661764,
-1.93405
],
[
-2.43723,
1.75623,
1.12875
],
[
-4.01103,
1.23457,
0.565696
],
[
-3.65512,
2.92547,
0.676885
]
] | [
false,
false,
false
] | [
0,
0,
0
] | 0 | 4641813088664667154058459931705015396301316203297480110057325481888633237204414071680996519472603850374744333793501929223264940624898891385800219403381332 | 1 | FHI-aims | DFT-PBE+MBE | null | [
[
2.686549338184622,
-0.569951763207057,
2.2151078098085426
],
[
-0.4980107148359728,
0.5063843232991774,
-2.0310792256752053
],
[
0.525802769025863,
-0.2685747102262461,
1.2051578299637267
],
[
0.2865391575491449,
-0.5004694595271364,
0.3615902794519795
],
[
0.6099768311073045,
-0.1593496389624709,
0.14406899602997988
],
[
-2.986329724859813,
1.4242289464591336,
-0.0477850742932587
],
[
-1.7266458706514805,
1.246570549188793,
1.2660800595336699
],
[
-2.5286519630617823,
-0.35691346084630055,
-1.892027890107563
],
[
2.0468160589807307,
-0.6670396554300951,
-0.5887804571206946
],
[
0.9748510741476759,
-0.5939581311264253,
-0.5090035151747732
],
[
0.6384713837803843,
0.17751052567603934,
0.578516173727424
],
[
0.11273235998725518,
-0.06832665031096971,
-0.4830544354006582
],
[
-0.5005995518388382,
0.18588370049820488,
0.6380854432556691
],
[
-0.15458739307210775,
-0.26167721585981774,
-0.9678260893157798
],
[
1.0090913705875844,
-0.16934463127051866,
-0.1721793427425004
],
[
-1.9538520930386387,
-1.2499182580099188,
0.7198701432121878
],
[
-1.1474705625447674,
0.3361780472841539,
1.2096026506135373
],
[
1.4016232390957541,
-0.3519430672572146,
-0.9805274353482637
],
[
2.0594263403950235,
0.08650228081986436,
0.6606044224112471
],
[
-1.3495949872358224,
1.5633540010034068,
-0.23865044304756372
],
[
0.21988332616146503,
1.1008411416204593,
-0.4192107661509318
],
[
-0.10737732679657092,
-0.4777943695975162,
0.3683767617124224
],
[
-0.9666379128689037,
-0.14702209150561027,
0.4974860091787756
],
[
-0.8534359196364051,
-0.7562482899743954,
-0.5882947791570079
],
[
1.5645248318087228,
0.8753217828750345,
0.1804757631007619
],
[
-0.8233542407605634,
0.047957663426783065,
0.11076189510601223
],
[
-0.38326929591500314,
-0.2514814477507103,
-0.5284653250053595
],
[
0.3479010991326403,
-0.17907510254477274,
-0.626975559836337
],
[
0.5746871233530016,
-0.3711117357454328,
0.8827630631043762
],
[
1.0727195202409248,
0.005338684923513734,
-0.8145990281830336
],
[
-0.3743753182049915,
0.031160664509096082,
1.461561103507154
],
[
-0.36833253032644375,
-0.45229194009357737,
0.2213303863086278
],
[
-0.43778231092843883,
0.5436991347056378,
-0.4184332477679942
],
[
2.021066454084558,
-0.8447630988562863,
0.16196969812014475
],
[
0.026100377132624156,
0.7915596797806485,
0.9898810725596217
],
[
0.20237853833991257,
0.17346248657691898,
-1.7828630949482096
],
[
-0.803359052452,
0.7646609261311106,
-0.8132634137828955
],
[
-2.5926356983671073,
-0.023287347712592672,
0.2000902145770782
],
[
-0.4116558719693704,
-0.6456091152824219,
-0.10397064279414031
],
[
2.4583674234597,
0.12301659086831987,
1.6865297381330415
],
[
0.8085020351746104,
0.04472530312203284,
0.21324905190571322
],
[
-0.0004414552505288191,
-0.582457970771988,
0.16727572987342135
],
[
1.0074955715640423,
0.19522172663215864,
0.004663505825781497
],
[
-2.1939808183881735,
-0.2361982029719852,
-1.5747067234045822
],
[
0.9467164435369712,
0.11660650902973418,
-0.45580009609913535
],
[
-1.0856767144864221,
0.6118284783438598,
0.5433739039263834
],
[
2.6347639253065336,
0.09347349416292372,
-2.6894070326316712
],
[
-2.0852626734989963,
0.19578415905974933,
3.228271069752393
],
[
0.0919011117554882,
-1.488819779219067,
-3.288070169031311
],
[
2.3220306807962356,
1.2328328010730851,
2.197007632840435
],
[
2.068480765289467,
0.5615781547438524,
1.5154626846555916
],
[
-1.9193212571025962,
-0.6530417226909836,
-1.1048306391793141
],
[
0.22761861501525282,
0.35339272925061144,
0.9610482798761171
],
[
0.4068225089486104,
0.01807298767496194,
-0.6130600188946366
],
[
-0.23018707088928494,
-0.3025921151721055,
-0.06649408328013065
],
[
-0.6825683410368975,
-0.4670704267028995,
-1.291166193640163
],
[
-1.3873087483981685,
-0.7164270333624807,
0.5137735666038383
],
[
0.1484413986262767,
0.08770216557479378,
-0.41205959177668494
],
[
-0.632383063592741,
-0.5468256865968706,
0.011492441543943016
],
[
-0.3171949771606302,
0.8647322687025095,
0.3870506457751348
]
] | null | [] | null | null | null | -50,081.859578 | null | 1.611086 | 3.848167 | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} | MD_8281391655852507181021651 | 2024-08-16T15:12:11 | 12618464863548099737646683265428270048103358992771137601655204970262037049121940689185484617811318506242564206043499344356783208514831323354662537974256610 | PO_1261846486354809973764668 | null | null | null | [
"md22_AT-AT_17957"
] | [
"DS_eqt5dbhsmm68_0"
] | 2023-12-02T04:20:44 | 10112307462135756631077376997254341956382918564784968396005243569038434464687730537747364878862583422528717854051855449179212769467539139119072325113844483 | CO_1011230746213575663107737 | MD22_AT_AT | [
"Stefan Chmiela",
"Valentin Vassilev-Galindo",
"Oliver T. Unke",
"Adil Kabylda",
"Huziel E. Sauceda",
"Alexandre Tkatchenko",
"Klaus-Robert Müller"
] | Dataset containing MD trajectories of AT-AT DNA base pairs from the MD22 benchmark set. {DESC} | [
"C",
"H",
"N",
"O"
] | 4 | 19,999 | 20,001 | 1,200,060 | 0 | 19,999 | 0 | 19,999 | 0 | 19,999 | -50,081.058815 | 0.225768 | 0 | 2023-12-01T23:24:59 | [
[
0,
0,
0
]
] | [
0
] | 2023 | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | CC0-1.0 | {'source-publication': 'https://doi.org/10.1126/sciadv.adf0873', 'source-data': 'http://sgdml.org/', 'other': None} | 10.60732/3e801453 | 10775358422582224270499042887942434282022649429522670162902419769876441891219243980389007507223712799641938009572539669549945113269428991556737039047300460 | DS_eqt5dbhsmm68_0 | MD22_AT_AT__Chmiela-Vassilev-Galindo-Unke-Kabylda-Sauceda-Tkatchenko-Müller__DS_eqt5dbhsmm68_0 |
C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | 4 | 60 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-3.1031,
-3.3287,
-5.14059
],
[
-2.18563,
-4.18789,
-4.66348
],
[
-2.31375,
-5.46743,
-4.16035
],
[
-3.59408,
-5.96027,
-4.33832
],
[
-4.66795,
-5.04031,
-4.84191
],
[
-4.31108,
-3.71472,
-5.21502
],
[
-4.23288,
-7.16884,
-4.28207
],
[
-5.44057,
-7.0811,
-4.82723
],
[
-5.75548,
-5.8187,
-5.15836
],
[
-5.28438,
-2.91486,
-5.72365
],
[
-1.20131,
-3.70784,
-4.53834
],
[
-3.7554,
-8.04264,
-3.94482
],
[
-5.75624,
-8.09492,
-5.20972
],
[
-6.22779,
-3.26722,
-5.78871
],
[
-5.15074,
-1.92731,
-5.77162
],
[
-2.32744,
-1.09933,
-6.83268
],
[
-0.998032,
-0.843612,
-6.86134
],
[
-0.636667,
0.436421,
-7.13183
],
[
-1.47965,
1.44606,
-7.33919
],
[
-2.79723,
1.28822,
-7.15642
],
[
-3.39093,
-0.0931148,
-6.9561
],
[
-4.55691,
-0.336723,
-6.67321
],
[
-0.146263,
-1.71586,
-6.66558
],
[
-3.63443,
2.52123,
-7.21196
],
[
-2.67477,
-2.04907,
-6.40133
],
[
0.329823,
0.393277,
-7.21659
],
[
-1.03739,
2.37089,
-7.75765
],
[
-4.66175,
2.04831,
-6.86296
],
[
-3.65862,
2.90173,
-8.17584
],
[
-3.46531,
3.37145,
-6.4429
],
[
-1.5046,
5.19504,
-4.9287
],
[
-0.923155,
5.449,
-6.17945
],
[
-1.16916,
6.35731,
-7.07927
],
[
-2.0809,
7.22256,
-6.55543
],
[
-2.66403,
7.17596,
-5.3041
],
[
-2.45363,
6.0307,
-4.46331
],
[
-2.6502,
8.42142,
-7.16661
],
[
-3.36166,
9.02575,
-6.18296
],
[
-3.43365,
8.35906,
-5.03378
],
[
-3.11265,
5.90874,
-3.30317
],
[
-0.263893,
4.67466,
-6.52655
],
[
-2.56167,
8.82628,
-8.06892
],
[
-3.95508,
9.96088,
-6.32603
],
[
-3.42399,
6.77369,
-2.90784
],
[
-3.20152,
5.02028,
-2.84068
],
[
-1.13803,
2.55972,
-3.96582
],
[
-0.0159506,
1.9247,
-4.23447
],
[
-0.09197,
0.554739,
-3.73108
],
[
-1.30782,
-0.0748586,
-3.32254
],
[
-2.47115,
0.687285,
-3.20302
],
[
-2.25109,
2.16656,
-3.29304
],
[
-3.03665,
3.03884,
-2.91145
],
[
0.976097,
2.45343,
-4.76405
],
[
-3.88511,
0.306743,
-2.92294
],
[
-1.27811,
3.6188,
-4.08139
],
[
0.643176,
-0.0314855,
-3.89041
],
[
-1.29461,
-1.20309,
-3.13395
],
[
-4.24085,
0.29249,
-1.83482
],
[
-3.8858,
-0.692309,
-3.35407
],
[
-4.55981,
0.767547,
-3.59361
]
] | [
false,
false,
false
] | [
0,
0,
0
] | 0 | 11031651758562399848726235467904104816494516982014742958690029861065673702296668520747156769425018960435116105854922413611593544769597033657190503055517284 | 1 | FHI-aims | DFT-PBE+MBE | null | [
[
3.3496688786221034,
0.6331072441278809,
0.20064180597869374
],
[
0.6829282630992725,
-1.0341514862317371,
1.6460927112457386
],
[
-0.8381067089075454,
0.3724551556842732,
-0.7912821495156847
],
[
-0.882680671306965,
4.288588456277748,
-0.995314594778366
],
[
1.7749881736798618,
-3.3276312410198217,
0.58113970201341
],
[
-4.9403856291867845,
-1.428144725041357,
-0.45814609412015744
],
[
4.153652374170272,
-1.0329416277329106,
1.5875815258526682
],
[
-1.2589987013667032,
-0.035235806173154326,
-1.2994574103059566
],
[
-0.6812890999718301,
-0.6298332542833862,
-0.3236796452579249
],
[
-0.023346236165689673,
-0.7602377875332501,
0.34221996788062353
],
[
-0.05484041399788522,
-0.577705264984483,
-0.19613280645511008
],
[
-0.6955905814382457,
1.0435354783158255,
-0.5857666518996033
],
[
-0.9673360749417033,
1.4464357040666274,
0.4691172124070075
],
[
-0.05392066135415364,
-0.17781364076230452,
0.11905094356661061
],
[
0.29683119396891167,
0.9909565023363563,
-0.4854177790632406
],
[
-3.302532097682158,
-0.238376815551951,
0.23798350312957262
],
[
-0.15146040753983597,
-1.7671652893361949,
0.3975035630203729
],
[
-0.29555455475007814,
-1.0724072986928406,
-0.10483835851319119
],
[
0.569149527284896,
0.8312508440808616,
-0.7131183522348654
],
[
-0.9376576822321373,
-0.2336015604304177,
-0.1220179155554892
],
[
2.7346227837688195,
0.9933805557443995,
1.5106839604057465
],
[
-0.07502597072257236,
-0.051482731432862285,
-0.4774734752286518
],
[
0.16794787348388052,
0.05969502542955663,
0.15133681984371927
],
[
-2.676965871222591,
-1.3563120869300245,
3.702245061796267
],
[
0.899917902607451,
1.3549070899636453,
-0.4412080751365858
],
[
2.4051553315632823,
1.0660371118298433,
-0.41436829666835256
],
[
-0.19880099976811358,
-0.24001641232043242,
0.7175675092950663
],
[
1.1824914128548865,
1.4023691016828443,
-1.053435503236331
],
[
-0.4734839776697972,
0.9963249783992497,
-2.001743409386454
],
[
0.3391185671696531,
-1.3813895482157375,
-1.0251881259554847
],
[
0.19129380610084293,
-0.11226966499863585,
-0.9701547416952417
],
[
-0.6876029134997564,
-1.9420180290841669,
1.5546464889401674
],
[
-1.2008951385502982,
1.6266309014151525,
0.09824701472030102
],
[
-0.5079367582188186,
1.5079823767327394,
-1.6401344833697973
],
[
-0.9411484925961349,
1.6051006238285077,
1.0812232210158312
],
[
0.9010150144361359,
1.2656854461881746,
-1.2547793740571753
],
[
0.8336662246681246,
-1.5947019117131456,
1.8036518463581541
],
[
-1.286331096055247,
0.33238802460324207,
1.1597599495901956
],
[
0.6776855429376907,
-1.193575277811878,
-1.043075818814479
],
[
0.4029214741617129,
0.030738558321727703,
-0.4876813852868515
],
[
0.680113932756124,
-0.5091682987695954,
0.3075057017850817
],
[
0.5297055383769164,
-0.021970119692508252,
-0.9805577902209941
],
[
0.716882356453437,
-0.6578681474551197,
-0.12515270662646308
],
[
-0.635305804195641,
0.2621199633606428,
0.2482742386262224
],
[
0.24882799823303298,
-0.5911351279624968,
0.3520042106437144
],
[
-1.598752119017461,
2.785350112511734,
0.5462879717085032
],
[
2.2242446265003974,
-1.5470447615263934,
0.10883305976451384
],
[
-3.3716674885308744,
1.7944673291520084,
0.37691168464213715
],
[
-0.675586720308902,
0.6321315517901175,
-0.3183584360682832
],
[
1.448330715407083,
1.5168763544427506,
0.5992225333399575
],
[
-0.7494227800204422,
-1.8134304517877378,
-0.08126563163282872
],
[
-0.4708691222045915,
-0.15443691963157272,
0.29341540350466194
],
[
-0.8455132978537667,
-1.2006479631580649,
0.39774943748948915
],
[
1.0111468291124726,
-2.1360073478834707,
1.0258038962308729
],
[
1.126014003934754,
-0.38381047993168255,
-0.8929319454690654
],
[
2.6385886392705657,
-1.7450756148092328,
-0.6694853908900886
],
[
0.19992326277706093,
1.5375003222578727,
-0.4015706823252095
],
[
0.46916057651090814,
0.18876741340759434,
-1.374845904937138
],
[
-0.49903844409841686,
-0.9745908895242723,
0.5318347158784356
],
[
-0.8779539839818004,
1.3574178715794896,
-0.4199488231993199
]
] | null | [] | null | null | null | -50,080.432134 | null | 1.924429 | 5.163033 | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} | MD_8281391655852507181021651 | 2024-08-16T14:21:23 | 13014184316656871722151460853452164397155543254759128367538632550297856981433700338759157791538610378134670416991967557213106730599820249361541451117108422 | PO_1301418431665687172215146 | null | null | null | [
"md22_AT-AT_10289"
] | [
"DS_eqt5dbhsmm68_0"
] | 2023-12-02T04:20:43 | 1011561642964250792461711298366008890531602317266114938120683447776197909731362550145668565644199982926691455256364135793623069291793290259626423539415649 | CO_1011561642964250792461711 | MD22_AT_AT | [
"Stefan Chmiela",
"Valentin Vassilev-Galindo",
"Oliver T. Unke",
"Adil Kabylda",
"Huziel E. Sauceda",
"Alexandre Tkatchenko",
"Klaus-Robert Müller"
] | Dataset containing MD trajectories of AT-AT DNA base pairs from the MD22 benchmark set. {DESC} | [
"C",
"H",
"N",
"O"
] | 4 | 19,999 | 20,001 | 1,200,060 | 0 | 19,999 | 0 | 19,999 | 0 | 19,999 | -50,081.058815 | 0.225768 | 0 | 2023-12-01T23:24:59 | [
[
0,
0,
0
]
] | [
0
] | 2023 | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | CC0-1.0 | {'source-publication': 'https://doi.org/10.1126/sciadv.adf0873', 'source-data': 'http://sgdml.org/', 'other': None} | 10.60732/3e801453 | 10775358422582224270499042887942434282022649429522670162902419769876441891219243980389007507223712799641938009572539669549945113269428991556737039047300460 | DS_eqt5dbhsmm68_0 | MD22_AT_AT__Chmiela-Vassilev-Galindo-Unke-Kabylda-Sauceda-Tkatchenko-Müller__DS_eqt5dbhsmm68_0 |
C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | 4 | 60 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.656139,
-1.97654,
-4.85428
],
[
-1.05286,
-1.07682,
-3.88457
],
[
-0.603248,
-0.972154,
-2.60728
],
[
0.383831,
-1.84169,
-2.36578
],
[
1.01211,
-2.69967,
-3.25725
],
[
0.472943,
-2.71081,
-4.5414
],
[
1.11623,
-1.93234,
-1.2039
],
[
2.20582,
-2.72391,
-1.50943
],
[
2.22118,
-3.13934,
-2.74735
],
[
1.17926,
-3.46821,
-5.5234
],
[
-1.93336,
-0.547303,
-4.12178
],
[
1.15186,
-1.22979,
-0.386938
],
[
3.05376,
-2.8385,
-0.731259
],
[
2.18803,
-3.60438,
-5.25051
],
[
1.13397,
-3.19041,
-6.48915
],
[
-1.545,
-1.45492,
-7.5018
],
[
-2.62321,
-0.541182,
-7.68025
],
[
-2.87221,
-0.132193,
-9.01966
],
[
-1.8598,
-0.337438,
-9.96759
],
[
-0.710857,
-1.11397,
-9.77954
],
[
-0.48969,
-1.7496,
-8.44027
],
[
0.570047,
-2.29566,
-8.11411
],
[
-3.25282,
-0.12729,
-6.70223
],
[
0.229126,
-1.16731,
-10.854
],
[
-1.32561,
-1.80509,
-6.49982
],
[
-3.45464,
0.676885,
-9.06049
],
[
-2.07696,
0.148046,
-10.9399
],
[
0.400415,
-2.11116,
-11.2494
],
[
1.27901,
-0.708928,
-10.6155
],
[
-0.16773,
-0.630478,
-11.7334
],
[
-5.36181,
3.14978,
-5.99295
],
[
-5.3405,
3.42927,
-7.3243
],
[
-6.38379,
3.81475,
-8.11933
],
[
-7.52431,
3.70299,
-7.4773
],
[
-7.75212,
3.34903,
-6.20223
],
[
-6.53334,
3.02036,
-5.40583
],
[
-8.78751,
4.06337,
-7.90017
],
[
-9.71329,
3.68701,
-6.94902
],
[
-9.14164,
3.23025,
-5.85798
],
[
-6.57722,
2.66856,
-4.10206
],
[
-4.35373,
3.6392,
-7.66545
],
[
-8.91656,
4.69161,
-8.67486
],
[
-10.8101,
3.71753,
-7.15273
],
[
-7.47265,
2.84003,
-3.72732
],
[
-5.78478,
2.67636,
-3.46423
],
[
-2.67553,
3.23771,
-3.69682
],
[
-1.44327,
3.91998,
-4.05654
],
[
-0.520226,
4.09675,
-3.00724
],
[
-0.859615,
3.73887,
-1.71048
],
[
-2.05939,
3.15495,
-1.37109
],
[
-3.08756,
3.1249,
-2.34297
],
[
-4.29947,
2.8561,
-2.14839
],
[
-1.17494,
4.21124,
-5.23578
],
[
-2.33023,
2.56281,
-0.0384623
],
[
-3.24248,
3.02588,
-4.49749
],
[
0.327788,
4.47613,
-3.34434
],
[
-0.0506577,
3.93136,
-1.03598
],
[
-1.52395,
1.8776,
0.125316
],
[
-3.29918,
1.98527,
0.042852
],
[
-2.38096,
3.31493,
0.762473
]
] | [
false,
false,
false
] | [
0,
0,
0
] | 0 | 11691062050579107718116734133815825327270696755504853809530941378161572866962491586466787571919613029484873265741737294472215618479582679363906882136561703 | 1 | FHI-aims | DFT-PBE+MBE | null | [
[
1.3756481408592987,
0.22560998972257731,
1.4137174876736298
],
[
0.7409754525806066,
-2.2405061654631204,
0.6447548424355802
],
[
-0.4140738544028675,
-0.11169942703234305,
-1.0889723863828673
],
[
-0.43346671530825176,
0.8398976463986398,
0.7552639248158519
],
[
0.10905291577128985,
0.7542795596573086,
-0.01326594666526948
],
[
0.8120752373360193,
-0.8298805383976027,
-2.837864042335352
],
[
0.6241872479555288,
1.3797200302155646,
1.89765655079386
],
[
1.743345387063599,
0.4251915433609016,
1.435885217587613
],
[
-0.17898230336242552,
-1.1084558782654035,
-0.026250330203912403
],
[
0.4572181022966847,
0.6916834756768022,
2.258320139345484
],
[
-0.9220075771344131,
1.0197719493783004,
-0.45904373107089974
],
[
-0.4835878138786355,
-1.477688213747785,
-1.7408302690373645
],
[
-1.400010094430652,
-0.009715597386616209,
-1.381510967706659
],
[
-1.4196106693937203,
-0.0652334887797404,
-0.006019978359895954
],
[
-0.7295186563300698,
0.4788134260391802,
-0.7527834980727381
],
[
0.5547613176106793,
-0.41252705681673335,
-0.7458669235005935
],
[
0.5446054444771602,
-0.41064462106640864,
1.1331604082575717
],
[
2.053021462248905,
-1.4148276087334848,
0.9576615433614808
],
[
0.16044675079115592,
-0.5085438556734269,
0.21024999047994825
],
[
-2.976941396365335,
0.9374842258165348,
1.7767921204021264
],
[
-0.708851324411047,
1.733983077031461,
-0.17372440576447856
],
[
-0.6629677660738295,
-0.22645819159487296,
-0.11251033577528413
],
[
0.16524108611840552,
-0.2376894945051266,
-1.1047222289195626
],
[
2.4560734623633587,
2.30701802802585,
-1.0964657035368897
],
[
-0.30907634962836117,
0.7159587010403544,
-0.6986260687112873
],
[
-0.6027393621662955,
0.6176392682665393,
-0.2745880105141414
],
[
0.30556255628929613,
-0.21029075273761477,
0.4965927086384234
],
[
0.5782386434624602,
-2.3478279862066986,
-0.4352151559775238
],
[
-1.5898884961801798,
-0.7015531457245773,
-0.19446112024974221
],
[
0.13146652015438948,
0.267475430192366,
0.21699267499545144
],
[
0.8918261608196002,
-0.3317913345335699,
-1.4805372353740538
],
[
-1.3407357008089313,
1.4580833023743267,
0.7364265580814343
],
[
2.2958127435779367,
-0.5512748436570715,
-0.08891852868920541
],
[
-1.405395916135106,
1.236471049390345,
-0.3784389683815161
],
[
0.7221294130254087,
-2.637795076169185,
4.537749924469777
],
[
-1.8833463965066641,
0.37365677500335864,
-0.0876965282412867
],
[
-0.5738892238412308,
-0.15294606173947028,
-1.3473227081914314
],
[
-0.37031773900301296,
0.37737394598971746,
-0.16434865286013128
],
[
1.5556395269194911,
0.28021537027732135,
-0.40465256918942466
],
[
-0.2582236986251745,
0.0619438878578414,
-0.8688431857522858
],
[
0.8264764562414063,
-0.2154532493069804,
-0.8243559515606673
],
[
-0.3826270735362353,
-0.08140352948323261,
-0.5443018957498561
],
[
0.918057107269069,
0.15767708547502501,
0.24554316736256301
],
[
-1.1816631584703854,
-0.05995390912984317,
0.9688885098613444
],
[
0.47472852745174426,
0.08857074857592265,
-0.09336421662109423
],
[
3.3412865973381187,
1.96341821435911,
1.2155045051544082
],
[
-0.6708903878564677,
-1.1216645843135244,
-1.62863432301536
],
[
-3.1456884702841035,
-0.749778365672427,
-0.09121769347801487
],
[
-0.025792188446202638,
-0.3177478694853628,
-0.8106051942137892
],
[
1.0460202414693296,
1.0301012789274218,
0.1667614316011603
],
[
-2.6877418510418885,
-1.347574219994055,
-2.5186131730087946
],
[
1.1779511911764944,
0.27210628284791044,
0.37659252483742883
],
[
-0.286181403691965,
-0.19391343161747773,
1.723029304386171
],
[
-1.1563081669197084,
0.02983398311436133,
0.6562983668939182
],
[
-1.0668220021104442,
-0.01318841164749522,
-0.43919598071559823
],
[
1.2276681362985247,
0.5761875213479623,
0.15893551177022025
],
[
0.3327540176401631,
-0.15825599626209794,
0.7546177996677332
],
[
0.6024488226701615,
-0.6139489830245988,
0.6583061249045157
],
[
0.85379584169878,
0.6090228208214914,
-0.532823417447369
],
[
0.18881728212708004,
-0.04895243597026267,
0.050888209568385155
]
] | null | [] | null | null | null | -50,081.287761 | null | 1.690345 | 5.29817 | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} | MD_8281391655852507181021651 | 2024-08-16T14:17:56 | 8348322321118296763031677910490940092764883506419998317278303137564379733125377026083467369346457621092449836070300818209503278049887373359315548750838134 | PO_8348322321118296763031677 | null | null | null | [
"md22_AT-AT_4721"
] | [
"DS_eqt5dbhsmm68_0"
] | 2023-12-02T04:20:44 | 10121323813155871903088658988336134257296161632940240834702998427932122409245707750871252661491777290016979624331308637034015398842890750669221962326210287 | CO_1012132381315587190308865 | MD22_AT_AT | [
"Stefan Chmiela",
"Valentin Vassilev-Galindo",
"Oliver T. Unke",
"Adil Kabylda",
"Huziel E. Sauceda",
"Alexandre Tkatchenko",
"Klaus-Robert Müller"
] | Dataset containing MD trajectories of AT-AT DNA base pairs from the MD22 benchmark set. {DESC} | [
"C",
"H",
"N",
"O"
] | 4 | 19,999 | 20,001 | 1,200,060 | 0 | 19,999 | 0 | 19,999 | 0 | 19,999 | -50,081.058815 | 0.225768 | 0 | 2023-12-01T23:24:59 | [
[
0,
0,
0
]
] | [
0
] | 2023 | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | CC0-1.0 | {'source-publication': 'https://doi.org/10.1126/sciadv.adf0873', 'source-data': 'http://sgdml.org/', 'other': None} | 10.60732/3e801453 | 10775358422582224270499042887942434282022649429522670162902419769876441891219243980389007507223712799641938009572539669549945113269428991556737039047300460 | DS_eqt5dbhsmm68_0 | MD22_AT_AT__Chmiela-Vassilev-Galindo-Unke-Kabylda-Sauceda-Tkatchenko-Müller__DS_eqt5dbhsmm68_0 |
C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | 4 | 60 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-6.82205,
-1.38087,
-7.50499
],
[
-7.49761,
-0.987546,
-6.37356
],
[
-8.69652,
-0.492114,
-6.4099
],
[
-9.33424,
-0.733562,
-7.60027
],
[
-8.71999,
-1.23656,
-8.84665
],
[
-7.38957,
-1.57757,
-8.73777
],
[
-10.5551,
-0.283741,
-8.01777
],
[
-10.734,
-0.754222,
-9.29166
],
[
-9.65775,
-1.25124,
-9.86979
],
[
-6.76755,
-1.99415,
-9.9181
],
[
-6.88513,
-0.993498,
-5.42413
],
[
-11.341,
-0.141346,
-7.37786
],
[
-11.5862,
-0.555181,
-9.9363
],
[
-7.23675,
-1.94541,
-10.7977
],
[
-5.76741,
-2.27473,
-9.82931
],
[
-4.06572,
-1.25316,
-7.27694
],
[
-3.49937,
-0.723139,
-6.15635
],
[
-2.44665,
0.156124,
-6.45278
],
[
-1.72661,
0.00776871,
-7.6277
],
[
-2.18849,
-0.781785,
-8.6585
],
[
-3.4764,
-1.53167,
-8.47036
],
[
-4.04014,
-2.23926,
-9.27924
],
[
-3.74275,
-1.11294,
-5.00126
],
[
-1.49693,
-1.01318,
-10.028
],
[
-5.14876,
-1.52465,
-7.25809
],
[
-2.1205,
0.754187,
-5.70705
],
[
-0.747053,
0.467241,
-7.58795
],
[
-0.691229,
-0.295107,
-10.138
],
[
-2.31666,
-0.745628,
-10.7486
],
[
-1.23349,
-2.1528,
-10.1059
],
[
1.91772,
2.85634,
-3.41155
],
[
2.4446,
3.22622,
-4.58653
],
[
3.61719,
3.84892,
-4.76158
],
[
4.26734,
4.03732,
-3.63571
],
[
3.79456,
3.71102,
-2.38339
],
[
2.60205,
3.08613,
-2.25432
],
[
5.5771,
4.50101,
-3.44548
],
[
5.83886,
4.41667,
-2.12278
],
[
4.77046,
3.91735,
-1.43512
],
[
1.96573,
2.56899,
-1.08926
],
[
1.91424,
3.05173,
-5.50824
],
[
6.02576,
5.13303,
-4.10604
],
[
6.8848,
4.51724,
-1.70207
],
[
2.37898,
2.98056,
-0.179295
],
[
0.969464,
2.84039,
-1.00249
],
[
-1.26348,
2.39072,
-2.65573
],
[
-1.94389,
1.87923,
-3.72617
],
[
-3.05089,
1.08844,
-3.35545
],
[
-3.71499,
1.22139,
-2.19169
],
[
-3.12489,
1.75134,
-1.07128
],
[
-1.84229,
2.3936,
-1.29686
],
[
-1.11455,
2.86055,
-0.445809
],
[
-1.46672,
1.99283,
-4.89336
],
[
-3.59781,
1.68514,
0.371911
],
[
-0.393546,
2.8199,
-2.79439
],
[
-3.33295,
0.320877,
-4.07154
],
[
-4.64855,
0.609469,
-2.1288
],
[
-2.9305,
1.03573,
0.993022
],
[
-4.53109,
1.10129,
0.474711
],
[
-3.80809,
2.60953,
0.874465
]
] | [
false,
false,
false
] | [
0,
0,
0
] | 0 | 940818885337641924849845090484428595529954539782993125043190633494110447426374443726007343072424321931893977691809487187701629724223482663012321951597484 | 1 | FHI-aims | DFT-PBE+MBE | null | [
[
1.0435614967781661,
-1.3774650968127335,
-0.17017895662956606
],
[
1.9631276748629756,
-0.12358509427045665,
-1.6800945051141936
],
[
-2.7514263740302995,
-0.3793387735374533,
-0.21746707829212397
],
[
2.513765066192708,
0.6383326186479025,
-1.1580991044108029
],
[
-2.647942276481924,
0.7448175121861991,
2.4650021313564907
],
[
0.7812303502315272,
0.043249579302191754,
-1.21711331340912
],
[
-1.1914114090272385,
-0.8056703591899016,
0.8478809779267391
],
[
0.0910971412691712,
0.5100572628995576,
-1.8110063983796945
],
[
0.5702639847551412,
-0.12500310046800603,
0.9621193732424619
],
[
1.4075771305613056,
0.08696367488536667,
3.221814154681595
],
[
-0.6641342604687553,
0.12165712621103628,
-0.9301383466157743
],
[
0.27105340240520404,
0.2567406462717742,
-0.1555344651012967
],
[
-0.44303370391080066,
0.05892054253389204,
0.5755544054310135
],
[
-0.4995891682179544,
0.05409802053910706,
-0.2876913417897836
],
[
-0.48773342221153226,
0.2850318212975602,
-0.28107571409870913
],
[
-2.616546665257894,
-0.8354181344657086,
1.1037725550441397
],
[
1.7852698027146925,
-0.08449322188614987,
-0.8233802592229039
],
[
-0.9920406049338711,
-1.915709027247677,
-0.8900959330739665
],
[
-1.0551267032884541,
-0.6960415681188119,
-0.18609358276108376
],
[
0.3623847098354384,
-0.7686634329211353,
-0.5345362995514424
],
[
1.9422825501179606,
2.5140209144057217,
0.4726774053372462
],
[
-0.34143637852313985,
-1.0884520171360599,
-1.485320296034289
],
[
-0.7602811516371506,
1.1774611768024177,
0.21873721289537235
],
[
-1.5388966464034721,
-1.0036491755480599,
1.2628927978969766
],
[
0.988593158673774,
0.09805274353482638,
0.14121216886500879
],
[
0.9429697849599599,
0.8310773876652591,
0.46951616216289294
],
[
0.08942068501237428,
0.39875461741790497,
-0.3391966225566742
],
[
0.555624263278301,
-0.2137130478174496,
-0.19595978368054673
],
[
0.7871755688762986,
-0.5087086392682492,
0.054987418310108234
],
[
-0.1702977742742537,
2.0707443715130776,
-0.22108190999327743
],
[
-0.4479685389346882,
-0.06766881685479771,
0.11212135976329583
],
[
0.4613116737049007,
0.5466782486436086,
0.7493750795061513
],
[
0.26184676950606905,
0.12482227215474058,
-1.1082000300523904
],
[
0.5592451659540004,
0.38170298448211365,
-0.6537745760469037
],
[
2.4476348077443038,
0.28261340522302414,
1.7035241304516842
],
[
-3.668243267927812,
-1.556628228488425,
-0.07234346725528165
],
[
-0.7355159118995219,
0.34346278309841455,
-1.3029482206699543
],
[
-0.7643356953518561,
-1.1085382700628148,
2.2748245172900496
],
[
2.2039155345918,
0.8159606610455123,
0.05836157923461339
],
[
1.3845638006212608,
2.118934900177807,
1.3673742698350655
],
[
-0.605701130462706,
-0.29248307527079914,
-0.14509759257450192
],
[
0.18728913110562312,
-0.38628006564882134,
-0.035588399701970044
],
[
-1.3968184963835684,
0.22813985154413793,
-0.4091234083015758
],
[
-0.24507353411731964,
-0.8856814672968861,
-1.808187731626156
],
[
0.10059908371586919,
-0.4968789117241673,
-0.4664633292482912
],
[
-4.185416580277456,
-1.0821208579665733,
1.4474460876875113
],
[
1.633681904709389,
-0.4245423827255097,
-0.4940385629186784
],
[
0.3087567561826138,
0.26828156888387805,
-2.8651053724057043
],
[
-0.34721811449620593,
-1.5768315644957112,
1.6924099106219623
],
[
-0.07210756653006244,
0.6993459128360371,
-0.04284451520765631
],
[
1.4002052328982046,
-0.3713025378025954,
-1.5500108662331942
],
[
0.5312406276549974,
0.6833749133694487,
1.3199686314509371
],
[
-1.1601198716525705,
-0.3225508776333925,
1.6382307992085612
],
[
-0.5083964177201649,
-1.8935066060505732,
-0.3771822766504768
],
[
1.8421244793387603,
0.8636611753361649,
-0.45742191358501755
],
[
-0.10983520420565655,
0.7728263868955922,
0.9573970223276872
],
[
0.5937586562484826,
0.5533086201300094,
-0.023448878999622384
],
[
0.18402294679983044,
0.7954928040044323,
-0.384285316869394
],
[
-0.12633177661152023,
0.17636527969202467,
-0.5179408569886854
],
[
0.3373774983980443,
0.8459859665862831,
0.18086213726651618
]
] | null | [] | null | null | null | -50,081.329933 | null | 1.723029 | 4.558925 | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} | MD_8281391655852507181021651 | 2024-08-16T15:13:02 | 4110203093164240427788436530519011986763442309625905052109847060263928697280569881420009771149571428350748916964196507807729555726111418463136367148572286 | PO_4110203093164240427788436 | null | null | null | [
"md22_AT-AT_18077"
] | [
"DS_eqt5dbhsmm68_0"
] | 2023-12-02T04:20:44 | 10124198110359589856775193813289283890388006898724667314470158513776323030972677761457453494417921808915045074133500268984987268421242007473865079354598640 | CO_1012419811035958985677519 | MD22_AT_AT | [
"Stefan Chmiela",
"Valentin Vassilev-Galindo",
"Oliver T. Unke",
"Adil Kabylda",
"Huziel E. Sauceda",
"Alexandre Tkatchenko",
"Klaus-Robert Müller"
] | Dataset containing MD trajectories of AT-AT DNA base pairs from the MD22 benchmark set. {DESC} | [
"C",
"H",
"N",
"O"
] | 4 | 19,999 | 20,001 | 1,200,060 | 0 | 19,999 | 0 | 19,999 | 0 | 19,999 | -50,081.058815 | 0.225768 | 0 | 2023-12-01T23:24:59 | [
[
0,
0,
0
]
] | [
0
] | 2023 | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | CC0-1.0 | {'source-publication': 'https://doi.org/10.1126/sciadv.adf0873', 'source-data': 'http://sgdml.org/', 'other': None} | 10.60732/3e801453 | 10775358422582224270499042887942434282022649429522670162902419769876441891219243980389007507223712799641938009572539669549945113269428991556737039047300460 | DS_eqt5dbhsmm68_0 | MD22_AT_AT__Chmiela-Vassilev-Galindo-Unke-Kabylda-Sauceda-Tkatchenko-Müller__DS_eqt5dbhsmm68_0 |
C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | 4 | 60 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-6.06176,
-2.6425,
-7.30497
],
[
-6.33974,
-2.83052,
-5.91571
],
[
-6.49723,
-4.0097,
-5.34788
],
[
-6.52904,
-5.06039,
-6.19829
],
[
-6.38897,
-4.96456,
-7.53946
],
[
-6.09252,
-3.71644,
-8.10749
],
[
-6.73674,
-6.47118,
-5.96744
],
[
-6.68223,
-7.07193,
-7.23532
],
[
-6.58001,
-6.16088,
-8.20744
],
[
-5.82632,
-3.60992,
-9.41947
],
[
-6.30726,
-1.88914,
-5.38864
],
[
-6.79485,
-7.04156,
-5.12262
],
[
-6.7593,
-8.16813,
-7.49727
],
[
-6.14728,
-4.34313,
-10.0214
],
[
-5.50713,
-2.74934,
-9.7803
],
[
-4.82418,
-0.280641,
-7.83409
],
[
-4.47546,
0.534056,
-6.84978
],
[
-3.44406,
1.48131,
-7.14269
],
[
-2.68766,
1.46663,
-8.25995
],
[
-3.00327,
0.667117,
-9.29449
],
[
-4.28277,
-0.217993,
-9.11682
],
[
-4.71455,
-1.05076,
-9.95688
],
[
-4.91827,
0.464309,
-5.68852
],
[
-2.33818,
0.712736,
-10.6211
],
[
-5.56788,
-0.94784,
-7.63952
],
[
-3.15214,
1.81947,
-6.17463
],
[
-1.74978,
2.02061,
-8.22703
],
[
-1.22652,
0.298086,
-10.4877
],
[
-2.26118,
1.8033,
-11.0391
],
[
-2.81813,
0.152278,
-11.3768
],
[
0.940601,
3.86498,
-2.88717
],
[
1.62574,
2.7195,
-3.11452
],
[
2.90189,
2.61107,
-3.51851
],
[
3.59421,
3.694,
-3.19353
],
[
3.10839,
4.91484,
-2.74199
],
[
1.69578,
4.99124,
-2.6918
],
[
4.90123,
3.97685,
-3.55497
],
[
5.16903,
5.32138,
-3.26676
],
[
4.11785,
5.90947,
-2.62929
],
[
1.0196,
6.14608,
-2.7067
],
[
0.982862,
1.83643,
-3.04638
],
[
5.30459,
3.62414,
-4.40675
],
[
6.08746,
5.83781,
-3.48843
],
[
1.59901,
6.97268,
-2.58949
],
[
0.049515,
6.06575,
-2.41841
],
[
-1.84326,
3.64557,
-2.92888
],
[
-2.35495,
2.67564,
-3.83242
],
[
-3.75229,
2.72779,
-3.81515
],
[
-4.52496,
3.13742,
-2.72056
],
[
-3.97766,
3.88535,
-1.69943
],
[
-2.53424,
4.10367,
-1.80539
],
[
-1.86398,
4.77697,
-0.947328
],
[
-1.70985,
2.17005,
-4.75629
],
[
-4.7043,
4.47941,
-0.460305
],
[
-0.697508,
3.60993,
-2.84605
],
[
-4.13581,
2.02675,
-4.48022
],
[
-5.61662,
3.07935,
-2.84766
],
[
-5.77997,
4.12278,
-0.368492
],
[
-4.8818,
5.59064,
-0.663301
],
[
-4.18678,
4.50187,
0.51596
]
] | [
false,
false,
false
] | [
0,
0,
0
] | 0 | 9615076655823491832168983911742127347792617127240158424975706224384971367567026364328228161959863682123478340301399188138931276730984724301039212975253702 | 1 | FHI-aims | DFT-PBE+MBE | null | [
[
-0.7221294130254087,
0.0012123649440320052,
2.131276324147916
],
[
1.1043319519844572,
-0.8926240603313711,
-3.321343445954236
],
[
-0.4799929296652763,
-0.34643712698495627,
0.973901400272253
],
[
-0.21138526272006578,
-0.9312007671613388,
1.851369706290367
],
[
-0.643714103941966,
-0.8195555452588715,
-1.812220593288911
],
[
-0.06861588888398666,
0.6758252228803553,
0.000991520235687064
],
[
0.4724866032800836,
0.11290494912077954,
-0.9017131765089355
],
[
-0.516670288744398,
0.7827697759199983,
-0.688084255053053
],
[
0.8354311436968787,
-0.8661893025935694,
0.6094998259643979
],
[
-0.45850167977214235,
-1.001029983672464,
0.7182569985470858
],
[
-0.10283710511817881,
0.0687494503240005,
0.6424348628768984
],
[
0.04485973184412468,
0.6953000419421117,
0.06616885250087619
],
[
-0.05991704964152767,
1.2003227323788104,
0.8701571181004737
],
[
0.11865069288760814,
-0.4478124281606461,
-0.26895891618680534
],
[
0.3729980742651086,
1.5692428463131074,
-0.6213382263292598
],
[
0.47047017244870604,
1.3297645825220812,
-1.5364639201746488
],
[
1.3181646847286725,
1.433192306735386,
1.4562533371897215
],
[
-1.3867580242786308,
-0.5597048254553467,
2.9701375684633313
],
[
0.6120106075802424,
-0.2666012098577301,
0.25878873289899923
],
[
-2.9061408239268363,
-1.1107281573097947,
-0.6014427754596677
],
[
1.3796376384181535,
-1.2475982784512372,
-1.0491771482332928
],
[
0.7381307673647276,
1.6406028156919235,
0.4696115631914743
],
[
-0.034649003119171504,
0.34167835022290516,
-0.30558814111059746
],
[
3.1076711603944527,
1.5433761583364034,
0.4583715874604405
],
[
-0.4903569504975181,
-1.2949475435002948,
-0.08053147735379167
],
[
0.7145103399700745,
0.016564437228468103,
-1.7557561935999486
],
[
-0.13712510207237788,
0.33291316390147824,
-0.02808844784005075
],
[
-1.9726460956691558,
0.8122183388788912,
-0.5494578877036366
],
[
0.01107246019766577,
-1.6520682847632404,
0.7669115231235514
],
[
-0.7076718207849508,
-0.9615599763021441,
-0.7308109066263075
],
[
1.611865424037,
-0.49633252401501987,
0.9301470194365544
],
[
-0.5711486124747134,
0.31762601635340215,
-0.7261275834050436
],
[
-0.4524697329195698,
-0.9180614436794591,
1.1951624040146398
],
[
0.49613738554746717,
0.9843217944395656,
-1.494942790689831
],
[
0.015768055460333705,
0.6923556192872615,
1.261240625538364
],
[
-0.409137718455863,
-0.41042042864924255,
-0.7303122194314507
],
[
1.037729024803536,
0.9549122591741833,
-0.40681210156367414
],
[
-2.864420219564075,
-0.04148630810938583,
1.710167511169255
],
[
0.4194908982621297,
-1.2788117604388842,
-1.7869653391772056
],
[
0.35491784478479527,
0.3544794336943603,
0.3222512316754394
],
[
0.3127063587658798,
-0.18907529854528854,
-0.4365897980711725
],
[
0.3290155982428929,
-0.8795497830053424,
-0.08844499267461094
],
[
0.39081464999370635,
-0.13799541963766276,
0.006581630233616436
],
[
-0.5506720826128532,
0.18237337628745187,
0.24012265437498886
],
[
-0.12342464708602445,
0.5098924793047352,
0.0916812557487122
],
[
1.5696981694040635,
-2.327602968147462,
-0.1571246267913315
],
[
-0.3190301460377033,
3.146655489801086,
0.006140573932843503
],
[
-0.4337147579825632,
-1.6031882668464914,
0.09143841676686888
],
[
0.20022897970956013,
1.2785819306882111,
-0.037615714923426684
],
[
-0.007360969908917899,
-0.5741147171815139,
0.5875532529803077
],
[
1.784862180138027,
1.7232851525991846,
1.8102605357926045
],
[
-1.3401069213023729,
-1.0823463513068565,
-1.4915517177648046
],
[
-0.3283365163758097,
-0.4238776110127137,
0.5952113537291525
],
[
-1.346260287645867,
1.1823483113120146,
-1.4271690327035937
],
[
-1.8058460700155239,
0.8237401812852787,
-0.1056796221288627
],
[
-0.4965146532514023,
0.2246290936923459,
0.47112063400721493
],
[
0.3703259781827541,
-0.47736506496890035,
0.04373833611725533
],
[
1.2166926816012844,
-0.14325591908184374,
0.007583731310655246
],
[
0.40352987253943823,
-0.9288417599091465,
0.06688349293315796
],
[
0.1333550268792603,
-0.6214292909474511,
-0.5410886156508221
]
] | null | [] | null | null | null | -50,081.390392 | null | 1.576205 | 3.612153 | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} | MD_8281391655852507181021651 | 2024-08-16T15:15:19 | 4952897574044225995328386809770237582895077471351376074861424060099887436944127214300207852670918765031903263335494199026344884013963464191800696803203178 | PO_4952897574044225995328386 | null | null | null | [
"md22_AT-AT_15614"
] | [
"DS_eqt5dbhsmm68_0"
] | 2023-12-02T04:20:44 | 10126868756009955599376394682338340965866328879180626347762568849039799818957111790383331018263761235541003766478547009281786958528411878947584947421950240 | CO_1012686875600995559937639 | MD22_AT_AT | [
"Stefan Chmiela",
"Valentin Vassilev-Galindo",
"Oliver T. Unke",
"Adil Kabylda",
"Huziel E. Sauceda",
"Alexandre Tkatchenko",
"Klaus-Robert Müller"
] | Dataset containing MD trajectories of AT-AT DNA base pairs from the MD22 benchmark set. {DESC} | [
"C",
"H",
"N",
"O"
] | 4 | 19,999 | 20,001 | 1,200,060 | 0 | 19,999 | 0 | 19,999 | 0 | 19,999 | -50,081.058815 | 0.225768 | 0 | 2023-12-01T23:24:59 | [
[
0,
0,
0
]
] | [
0
] | 2023 | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | CC0-1.0 | {'source-publication': 'https://doi.org/10.1126/sciadv.adf0873', 'source-data': 'http://sgdml.org/', 'other': None} | 10.60732/3e801453 | 10775358422582224270499042887942434282022649429522670162902419769876441891219243980389007507223712799641938009572539669549945113269428991556737039047300460 | DS_eqt5dbhsmm68_0 | MD22_AT_AT__Chmiela-Vassilev-Galindo-Unke-Kabylda-Sauceda-Tkatchenko-Müller__DS_eqt5dbhsmm68_0 |
C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | 4 | 60 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-6.0673,
-2.80609,
-7.2534
],
[
-6.16481,
-3.00096,
-5.97133
],
[
-6.53274,
-4.11413,
-5.36959
],
[
-6.69186,
-5.09399,
-6.20507
],
[
-6.45728,
-5.06641,
-7.63841
],
[
-6.26487,
-3.80307,
-8.1203
],
[
-6.91184,
-6.45276,
-5.94913
],
[
-6.85882,
-7.05871,
-7.17882
],
[
-6.54767,
-6.30385,
-8.19873
],
[
-6.2054,
-3.67166,
-9.46339
],
[
-5.75752,
-2.20613,
-5.28158
],
[
-7.20202,
-6.75593,
-5.01982
],
[
-7.02957,
-8.12518,
-7.31066
],
[
-6.52564,
-4.47718,
-9.93796
],
[
-6.00573,
-2.87227,
-10.0037
],
[
-4.60001,
-0.365615,
-7.75545
],
[
-4.1749,
0.318151,
-6.59179
],
[
-3.23965,
1.31483,
-6.92391
],
[
-2.58228,
1.43988,
-8.21056
],
[
-3.06815,
0.794546,
-9.27378
],
[
-4.09183,
-0.195033,
-9.10944
],
[
-4.48779,
-1.07942,
-9.90359
],
[
-4.64117,
0.165498,
-5.5014
],
[
-2.47378,
0.947389,
-10.7025
],
[
-5.13991,
-1.17189,
-7.56593
],
[
-2.58284,
1.72643,
-6.16279
],
[
-1.76767,
2.14136,
-8.33537
],
[
-1.44453,
1.11254,
-10.6784
],
[
-2.93569,
1.84872,
-11.0505
],
[
-2.79087,
0.069397,
-11.3237
],
[
0.947798,
3.98179,
-3.24474
],
[
1.66385,
2.89032,
-3.56774
],
[
2.99105,
2.73548,
-3.60766
],
[
3.60127,
3.87602,
-3.37259
],
[
2.98732,
5.12783,
-3.21554
],
[
1.62589,
5.11771,
-2.95531
],
[
4.93167,
4.08358,
-3.24172
],
[
5.02894,
5.42313,
-2.78302
],
[
3.90557,
6.03306,
-2.76353
],
[
0.886956,
6.20069,
-2.61225
],
[
1.13576,
1.93347,
-3.97286
],
[
5.65268,
3.37292,
-3.06993
],
[
6.00082,
5.78558,
-2.58628
],
[
1.27656,
7.00163,
-2.20331
],
[
-0.0785207,
5.96218,
-2.22369
],
[
-1.74306,
3.5448,
-2.79825
],
[
-2.25133,
2.82551,
-3.80463
],
[
-3.64083,
2.42446,
-3.59893
],
[
-4.48092,
2.99896,
-2.67544
],
[
-4.01531,
3.89706,
-1.73201
],
[
-2.58422,
4.11553,
-1.78454
],
[
-1.89299,
4.90636,
-1.07642
],
[
-1.68012,
2.50618,
-4.84558
],
[
-4.87759,
4.46478,
-0.52703
],
[
-0.735899,
3.86795,
-3.00477
],
[
-4.0779,
1.79653,
-4.31198
],
[
-5.57615,
2.69187,
-2.6262
],
[
-5.87832,
4.84446,
-0.902413
],
[
-4.25923,
5.2002,
0.0278476
],
[
-5.03744,
3.51496,
0.0682672
]
] | [
false,
false,
false
] | [
0,
0,
0
] | 0 | 11624562072878550544446519882503322112557299796745377501960673324886918402193223251379779398360404936478230867341294158892168478174143477203007713216926327 | 1 | FHI-aims | DFT-PBE+MBE | null | [
[
0.3759416296378809,
1.3057972422962234,
-1.59135853930241
],
[
0.9229268961371057,
1.0789162506883196,
1.9165633000945188
],
[
-0.2923785677803987,
-0.14954588235262478,
1.844891109167618
],
[
0.4829373523201265,
-1.9375862176655263,
-2.348959789318504
],
[
-0.6778850178156335,
-0.4139134072184354,
3.004165380794127
],
[
0.5580613259175142,
0.8044388186391247,
-1.4419084916194052
],
[
-0.2739696383925189,
1.5507914201034045,
0.014135830589515378
],
[
-0.08506389349348167,
-1.9633791866655992,
0.03990299794776738
],
[
-0.3599376734523279,
0.19738299357056419,
-0.07106335890813614
],
[
-0.22907998531670282,
-0.17540606571374354,
0.6882577114686554
],
[
-0.7326105169381821,
-0.35239578850193676,
-0.7619419968165433
],
[
0.08892069689440044,
-0.46445557123769377,
-0.42417682332962775
],
[
-0.00039678024976731095,
-0.025159983175435892,
0.289401188406584
],
[
-0.18264396829579158,
-0.9104467070345149,
-0.7867766191204132
],
[
0.4621746193725225,
1.4368652463357665,
-0.18916983229179182
],
[
2.1593805998858904,
2.7455288558998188,
-0.004060259103599565
],
[
0.8589258151902203,
0.9799116650728752,
-4.318930319776993
],
[
3.0894539003458137,
0.9857918375617957,
-0.34489293124505616
],
[
-2.0505323626850114,
-0.33930286461123066,
2.0309751518258436
],
[
0.7012279149453229,
-0.5897127853545573,
-2.299494355999097
],
[
-1.4303909856234076,
-2.897407293401256,
1.683546287784681
],
[
0.5254905474777788,
1.5372227919929091,
-0.10276468706466484
],
[
-0.6529983585870831,
-0.3235907488449287,
2.541145161395543
],
[
-2.5392848413382074,
-1.053131954509027,
1.2554558540780245
],
[
-1.408917081371834,
-1.7685616134817939,
-0.09480607307578895
],
[
-1.4325808728703875,
-0.5714911888955281,
-0.45887027465529734
],
[
0.1971132688443025,
0.1864530711824197,
0.5712787047864151
],
[
1.9677849796218994,
0.017149679174710507,
-0.0011957911835211983
],
[
-0.36722848024113464,
0.6697542483342722,
-0.8956682204251927
],
[
0.3928610020567753,
0.7019911231739733,
0.3985933029513948
],
[
0.2521874153622119,
-0.5656673897416784,
-0.01442112302907738
],
[
-0.8056616863691214,
-2.0112661666030243,
-1.2332274144185806
],
[
-0.5510363410856182,
-0.6467669368565677,
-0.13992295405604416
],
[
-0.07332219508031804,
0.004419539377236758,
-0.7027760134545739
],
[
0.3265121885247117,
-0.331358127135603,
1.547812306165434
],
[
-1.135450032943523,
0.3618248792540818,
-0.9500077790230261
],
[
0.9368120822060756,
0.8098333131643585,
1.0529194703999138
],
[
0.8219232253318439,
-1.8156290118554979,
-0.8668961374871491
],
[
-0.37411166445327587,
1.7636137692267362,
-0.08747060125996459
],
[
-2.5929175650424607,
-1.7251064449630094,
0.4032237219659001
],
[
0.2264989538525395,
1.7847234150055449,
1.0451312773393675
],
[
-0.49211319670549214,
0.2319741056110284,
-0.3016307329886293
],
[
0.9173155810923689,
0.7361967283307611,
0.4158444107651288
],
[
1.0731965253838314,
1.1726781161421822,
0.5300958153120218
],
[
1.38815434842423,
0.340573866496557,
-0.5668989302924552
],
[
-1.5241745331292207,
-0.30771905317627263,
-0.3701056885349391
],
[
-2.385615466345675,
-0.9670195169832289,
-0.3284904589446568
],
[
-0.12864872068292893,
0.056053741625023815,
-0.5750296997738163
],
[
-0.4220489467512256,
0.2286411405852288,
0.9448647963004159
],
[
-0.20040026791996748,
-0.3319977476681367,
0.1939754422860556
],
[
3.0663364965564073,
2.2560435238907024,
0.5376368329803349
],
[
-1.544100338871543,
-0.4779591531923385,
0.14151615123335196
],
[
0.4304320953172883,
-0.2633458665779126,
-0.2742176810668303
],
[
0.5204993391188204,
-1.608838609584739,
-1.450438210856652
],
[
-0.18629869497253357,
-0.10305912933014984,
0.7080924525927867
],
[
0.5670767231184476,
0.2545182359468688,
0.4237874136766004
],
[
1.379971542018188,
0.1512145330707196,
-0.5172210128639356
],
[
1.0926800172663678,
-0.17513330550020884,
0.5088951049150217
],
[
-0.5234827894671813,
-0.27223073782610513,
-0.23158729780423512
],
[
-0.12752255490463052,
1.1882891935463957,
0.014281187065790167
]
] | null | [] | null | null | null | -50,081.838792 | null | 1.736571 | 4.511224 | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} | MD_8281391655852507181021651 | 2024-08-16T14:31:01 | 9852315547212419933128901668574978085192252798936637087666471248082631319492034662256551166101054173406988298436054127591345133366093598096026271199921030 | PO_9852315547212419933128901 | null | null | null | [
"md22_AT-AT_15533"
] | [
"DS_eqt5dbhsmm68_0"
] | 2023-12-02T04:20:44 | 10130043894012865681388764769075386941179867731833759826913005189156310733802428609193933696224881983665811717549783359282263621995036321029876536986700669 | CO_1013004389401286568138876 | MD22_AT_AT | [
"Stefan Chmiela",
"Valentin Vassilev-Galindo",
"Oliver T. Unke",
"Adil Kabylda",
"Huziel E. Sauceda",
"Alexandre Tkatchenko",
"Klaus-Robert Müller"
] | Dataset containing MD trajectories of AT-AT DNA base pairs from the MD22 benchmark set. {DESC} | [
"C",
"H",
"N",
"O"
] | 4 | 19,999 | 20,001 | 1,200,060 | 0 | 19,999 | 0 | 19,999 | 0 | 19,999 | -50,081.058815 | 0.225768 | 0 | 2023-12-01T23:24:59 | [
[
0,
0,
0
]
] | [
0
] | 2023 | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | CC0-1.0 | {'source-publication': 'https://doi.org/10.1126/sciadv.adf0873', 'source-data': 'http://sgdml.org/', 'other': None} | 10.60732/3e801453 | 10775358422582224270499042887942434282022649429522670162902419769876441891219243980389007507223712799641938009572539669549945113269428991556737039047300460 | DS_eqt5dbhsmm68_0 | MD22_AT_AT__Chmiela-Vassilev-Galindo-Unke-Kabylda-Sauceda-Tkatchenko-Müller__DS_eqt5dbhsmm68_0 |
C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | 4 | 60 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-5.49476,
-3.58304,
-6.9657
],
[
-6.22327,
-3.80131,
-5.89475
],
[
-7.39741,
-4.4107,
-5.90614
],
[
-7.89178,
-4.5546,
-7.12492
],
[
-7.35697,
-4.1896,
-8.39625
],
[
-5.96624,
-3.8442,
-8.27009
],
[
-9.10088,
-5.25844,
-7.50172
],
[
-9.09996,
-5.16152,
-8.90865
],
[
-8.04792,
-4.63206,
-9.49321
],
[
-4.96994,
-3.95633,
-9.19104
],
[
-5.74691,
-3.4355,
-4.96262
],
[
-9.71066,
-5.32943,
-6.72664
],
[
-9.98627,
-5.51775,
-9.45513
],
[
-5.28791,
-4.34072,
-10.0924
],
[
-4.06854,
-3.6499,
-8.88402
],
[
-3.39223,
-1.56239,
-6.97881
],
[
-3.05054,
-1.25778,
-5.62633
],
[
-1.90419,
-0.37342,
-5.60187
],
[
-1.34166,
0.182794,
-6.69824
],
[
-1.53249,
-0.308785,
-8.00833
],
[
-2.6233,
-1.31116,
-8.22821
],
[
-2.9367,
-1.84207,
-9.25909
],
[
-3.66357,
-1.45725,
-4.5176
],
[
-1.24289,
0.464759,
-9.24373
],
[
-4.03811,
-2.34779,
-7.00128
],
[
-1.78199,
0.171853,
-4.73214
],
[
-0.749396,
1.05992,
-6.55604
],
[
-0.561024,
1.25683,
-8.97785
],
[
-2.20784,
0.925155,
-9.56848
],
[
-0.737355,
-0.12696,
-10.0056
],
[
-0.66531,
4.84675,
-3.92479
],
[
-1.28612,
4.52128,
-5.059
],
[
-1.73004,
5.39243,
-6.03838
],
[
-1.39646,
6.64969,
-5.70566
],
[
-0.815691,
7.18016,
-4.55394
],
[
-0.296526,
6.21604,
-3.67361
],
[
-1.77496,
7.75173,
-6.42234
],
[
-1.29207,
8.90146,
-5.71014
],
[
-0.660335,
8.56221,
-4.60876
],
[
0.219347,
6.52823,
-2.46422
],
[
-1.29751,
3.46932,
-5.20875
],
[
-2.1372,
7.72975,
-7.36042
],
[
-1.30489,
9.86245,
-6.18336
],
[
0.308528,
7.47739,
-2.22692
],
[
0.412878,
5.77851,
-1.77318
],
[
0.15651,
2.77053,
-2.10199
],
[
-0.318364,
1.50122,
-2.5162
],
[
-0.234357,
0.522026,
-1.51194
],
[
0.533317,
0.774385,
-0.198899
],
[
1.18892,
1.92148,
0.00582228
],
[
0.975145,
3.07454,
-0.970235
],
[
1.22198,
4.23576,
-0.691538
],
[
-0.890064,
1.31303,
-3.61465
],
[
2.07574,
2.12682,
1.24435
],
[
-0.026545,
3.489,
-2.69981
],
[
-0.500813,
-0.42682,
-1.82046
],
[
0.923008,
-0.00602528,
0.435259
],
[
3.19317,
2.05809,
1.03183
],
[
2.01956,
1.3377,
2.02511
],
[
1.83176,
3.11203,
1.74503
]
] | [
false,
false,
false
] | [
0,
0,
0
] | 0 | 9664742221038768778830395591482285249284443631426110554427815740411783164401398086857706542352482169889880553793119050577347748041467255597181356584118565 | 1 | FHI-aims | DFT-PBE+MBE | null | [
[
0.4313709281667361,
0.5267914705947965,
-2.4835489585947745
],
[
0.5449306752564146,
0.4506961410700355,
0.03835238432048996
],
[
-1.3178611360013683,
-0.1870345838157266,
0.6297682081275352
],
[
-1.291291949541475,
-0.796646289168188,
-1.8000092616305041
],
[
3.2553129249448025,
0.14049449294545396,
1.1692740339859855
],
[
0.7218085186565443,
-0.5447962465343229,
2.0459314312611587
],
[
3.6631740041818324,
2.0847292950210194,
-0.8666316164533555
],
[
-2.153092804820304,
-1.0225645976694986,
0.03862492771350519
],
[
-0.9927257577755005,
0.07513611554647985,
1.1698507765678634
],
[
-2.9974092534064147,
-0.47694443316106455,
-0.15153152467023298
],
[
-0.479238394257406,
-0.4410346187209834,
-0.14809578671818896
],
[
-1.69664224716266,
-0.6180252087912547,
0.22447515112349883
],
[
0.41465580067721347,
-0.029710959151595346,
0.1666530213414088
],
[
0.9856010355046331,
0.5678095764743676,
0.36726880885776225
],
[
0.8093302895591116,
0.20670757683230878,
-0.6273701731818324
],
[
1.258842590592661,
-0.237280571005344,
1.1872918191566821
],
[
-0.07555848191847164,
1.8090506772937778,
1.083248324667989
],
[
-1.1457663532614741,
-0.2390003913660415,
0.6115552844892861
],
[
-0.6584795813201181,
-1.6145193071957165,
-2.7167697821929453
],
[
-1.8075806341715477,
-0.03741702059935416,
1.4069223325924067
],
[
1.0531796550233177,
1.1008671600828,
3.7952307097903084
],
[
-0.48075180148353663,
-0.6579982397668215,
-1.1518546734491175
],
[
1.444579720419682,
-0.28600187630181656,
-3.674552745045348
],
[
0.1234801531390172,
0.3963613525236312,
0.4138774150121979
],
[
-1.0092734998239667,
-0.5324634953849942,
-0.24160700765150617
],
[
0.05753159028595603,
-0.5192200980537529,
-0.055712466127326145
],
[
0.5866382703880052,
0.534714092377435,
0.3266505200161546
],
[
0.40014877335830906,
0.7126066558088384,
-0.014149230097620662
],
[
0.6700231057784559,
-0.32290733056745535,
-0.3725505567128545
],
[
-0.3139175181878234,
-0.1473304102843435,
-0.40738103860685
],
[
1.4218135658718702,
2.2255282039758555,
0.6104278177878707
],
[
0.42656618545455044,
2.4457354599934575,
-0.6609339896008917
],
[
0.9297480696806689,
-1.1394785581958882,
1.2432271767780574
],
[
-1.5511123144722692,
-0.009754711808334544,
-0.5914169946378506
],
[
1.6365959724915087,
-0.42630253170283483,
0.09528914919324157
],
[
-2.175594438334322,
-1.8464305348560892,
0.8362940893645006
],
[
0.7440586403679387,
1.7614238819797563,
0.6239357361529054
],
[
0.0966438437990961,
-2.0979336646587496,
-0.8719090278980577
],
[
-0.6754176003036898,
-0.16752594075292773,
-0.010477504692149631
],
[
0.07985716553813745,
-2.172125310022275,
-0.48687481295430046
],
[
-0.700430015433552,
-1.0141476251023938,
-0.41563496214328893
],
[
-0.24614115835535222,
0.03965690665813151,
-0.276243652001066
],
[
-0.1833547059587223,
0.5615694819230723,
-0.001181498374875563
],
[
0.2243476606580311,
1.3318677415612599,
0.38761914917727164
],
[
0.12092991018862333,
0.5053956217302438,
-0.4183842463305865
],
[
1.5911894192971976,
-4.346947867307167,
2.8877544438729843
],
[
-0.6542775996521505,
0.21951429763727098,
0.410739588453951
],
[
1.59649718561463,
0.5855931954840009,
1.8576271464832224
],
[
-0.4238476897810223,
-0.48112473277708184,
-3.5195867833461882
],
[
0.5004217590128457,
1.4445450291365614,
-0.22618499774029924
],
[
-1.895752866632624,
-1.246787369708296,
0.7531260744935527
],
[
0.6313249794575665,
0.5578184869356709,
-0.2500183428851042
],
[
1.0629625968632914,
0.36867467310621943,
1.5733971274667842
],
[
0.6082899674655714,
0.346201659900776,
0.11175189759806277
],
[
-0.926092475721849,
3.2531143648770433,
-2.8090269132414574
],
[
0.18035000719945019,
0.5801249819821361,
0.5200179975655238
],
[
-1.0147980866609025,
-1.0904467659154873,
-0.034364057592440704
],
[
-1.092259385458532,
0.6253624151712349,
-0.2947510179048002
],
[
-0.7259888182725616,
0.10928448008611902,
-0.4402280463884323
],
[
0.4124810908665988,
-0.8174697318612529,
-0.5671894697885892
]
] | null | [] | null | null | null | -50,080.613912 | null | 1.825411 | 5.455911 | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} | MD_8281391655852507181021651 | 2024-08-16T14:59:59 | 2610599399313003885907223897180194196624794605981243273416398766473448730075000637690453854246380248429498669813804816103138638111478740145315276909474785 | PO_2610599399313003885907223 | null | null | null | [
"md22_AT-AT_13094"
] | [
"DS_eqt5dbhsmm68_0"
] | 2023-12-02T04:20:44 | 10130145018055884057802823393741070020143072832342386260014066828768724428698709696722786604464828350180631163994311888487439761137950151436181256453380528 | CO_1013014501805588405780282 | MD22_AT_AT | [
"Stefan Chmiela",
"Valentin Vassilev-Galindo",
"Oliver T. Unke",
"Adil Kabylda",
"Huziel E. Sauceda",
"Alexandre Tkatchenko",
"Klaus-Robert Müller"
] | Dataset containing MD trajectories of AT-AT DNA base pairs from the MD22 benchmark set. {DESC} | [
"C",
"H",
"N",
"O"
] | 4 | 19,999 | 20,001 | 1,200,060 | 0 | 19,999 | 0 | 19,999 | 0 | 19,999 | -50,081.058815 | 0.225768 | 0 | 2023-12-01T23:24:59 | [
[
0,
0,
0
]
] | [
0
] | 2023 | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | CC0-1.0 | {'source-publication': 'https://doi.org/10.1126/sciadv.adf0873', 'source-data': 'http://sgdml.org/', 'other': None} | 10.60732/3e801453 | 10775358422582224270499042887942434282022649429522670162902419769876441891219243980389007507223712799641938009572539669549945113269428991556737039047300460 | DS_eqt5dbhsmm68_0 | MD22_AT_AT__Chmiela-Vassilev-Galindo-Unke-Kabylda-Sauceda-Tkatchenko-Müller__DS_eqt5dbhsmm68_0 |
C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | 4 | 60 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-3.50357,
-3.73277,
-5.83614
],
[
-2.72629,
-4.76598,
-5.58182
],
[
-3.06859,
-6.03734,
-5.31373
],
[
-4.41884,
-6.1117,
-5.40822
],
[
-5.37684,
-5.12423,
-5.66738
],
[
-4.86055,
-3.83895,
-6.06416
],
[
-5.13048,
-7.33455,
-5.40002
],
[
-6.38322,
-6.94879,
-5.79605
],
[
-6.68464,
-5.71543,
-5.84224
],
[
-5.76103,
-2.89159,
-6.52023
],
[
-1.60469,
-4.6211,
-5.68362
],
[
-4.7262,
-8.21499,
-5.33642
],
[
-7.24195,
-7.57688,
-5.80284
],
[
-6.75204,
-3.28742,
-6.57991
],
[
-5.55787,
-1.93204,
-6.83381
],
[
-2.49593,
-0.7001,
-6.7864
],
[
-1.16827,
-0.308434,
-6.43973
],
[
-1.01739,
1.02419,
-6.74004
],
[
-1.98323,
1.85672,
-7.31245
],
[
-3.30308,
1.44773,
-7.4602
],
[
-3.55429,
0.0687227,
-7.3023
],
[
-4.56812,
-0.549337,
-7.62921
],
[
-0.320137,
-0.995069,
-5.86683
],
[
-4.20805,
2.24271,
-8.39566
],
[
-2.78241,
-1.61667,
-6.59741
],
[
-0.114107,
1.2807,
-6.48006
],
[
-1.67887,
2.94641,
-7.36427
],
[
-4.38068,
1.75169,
-9.43679
],
[
-3.95377,
3.25354,
-8.60227
],
[
-5.20289,
2.40884,
-7.83865
],
[
-1.37673,
4.79577,
-4.8693
],
[
-0.495172,
5.02334,
-5.93058
],
[
-0.544231,
6.02791,
-6.76884
],
[
-1.66525,
6.82199,
-6.62353
],
[
-2.63845,
6.75209,
-5.68247
],
[
-2.37257,
5.67619,
-4.68281
],
[
-1.82807,
7.95931,
-7.41279
],
[
-2.91395,
8.5128,
-6.81312
],
[
-3.48367,
7.85955,
-5.78516
],
[
-3.33904,
5.35025,
-3.70996
],
[
0.377566,
4.37044,
-5.91922
],
[
-1.33027,
8.25089,
-8.2433
],
[
-3.3733,
9.44484,
-7.17463
],
[
-3.86673,
6.09126,
-3.31677
],
[
-2.91442,
4.56582,
-3.12161
],
[
-0.706015,
2.87284,
-3.08328
],
[
0.0378062,
1.85118,
-3.70292
],
[
0.118027,
0.695796,
-2.9657
],
[
-0.0428263,
0.602161,
-1.57106
],
[
-0.939147,
1.51442,
-1.04686
],
[
-1.32116,
2.69715,
-1.83071
],
[
-2.28737,
3.48968,
-1.50119
],
[
0.379036,
1.96073,
-4.88908
],
[
-1.54155,
1.52878,
0.346499
],
[
-1.0575,
3.6255,
-3.69136
],
[
0.716921,
-0.0230788,
-3.52004
],
[
0.359297,
-0.372377,
-1.18507
],
[
-1.24417,
2.42673,
0.862488
],
[
-1.26634,
0.616693,
1.01089
],
[
-2.73426,
1.63164,
0.368019
]
] | [
false,
false,
false
] | [
0,
0,
0
] | 0 | 12623868789689128795930883690785303166956573742429437969647618369553653860518983347234139311453092436708175738584746145713287634024322161171248487761272356 | 1 | FHI-aims | DFT-PBE+MBE | null | [
[
-1.3055153756208695,
2.2308706615764082,
-1.6738457377421183
],
[
1.6611357188888543,
-0.6650145517779374,
0.12538166909505824
],
[
-1.1372366340242275,
0.5482740476671504,
-0.41000933694426495
],
[
0.3096049580549094,
-1.4718167140796445,
0.38618076185088895
],
[
-0.37096039502281974,
0.530264935317234,
-0.8812323102366852
],
[
-0.43897048737531513,
-0.8298762019872127,
1.4050620125350712
],
[
-0.43918730789481814,
3.6193198859071622,
-0.6444686393498363
],
[
-1.677267165539875,
-2.672985046484517,
1.3186026621780684
],
[
2.3739288403444654,
3.1028664176822667,
-0.6234500581892188
],
[
-0.4566240140732466,
-1.6692404699078753,
0.5525150570286285
],
[
-1.1680381570248188,
0.2507832856779107,
0.4268445830015922
],
[
0.7259107628855405,
-1.9178035134660756,
0.042266688523180905
],
[
-0.26064515018698364,
-1.4654118359335269,
-0.17586876070236288
],
[
1.8382000279357564,
0.9081917736316841,
0.07870758314373273
],
[
0.42567331855523716,
-0.37979539755152664,
-0.04292530253322312
],
[
1.530987033852004,
1.642098877276494,
0.2456541794685486
],
[
-2.112274173818676,
-0.45523202633803755,
0.23136744179745913
],
[
-1.981782912361011,
-0.2992860358907243,
-1.6716341684431881
],
[
0.30335488975971686,
0.2134840853488545,
1.7815578354208017
],
[
1.6791188127764305,
1.9452052907208606,
-2.373790075211984
],
[
0.5821153943511734,
-1.601826633984013,
0.22544780797398914
],
[
-0.9205071791394525,
0.2440137154179891,
-0.07167999646560258
],
[
-0.5590456910760577,
0.29162012960317735,
-0.6328253774525271
],
[
-2.34650538103773,
-1.051844040623179,
0.5690497898459246
],
[
-0.27899813988083166,
-2.370672196141531,
0.5430400003263488
],
[
1.7949356614741347,
1.519213679642993,
0.5039949611742547
],
[
-0.21777366250670116,
-1.2966127250900776,
-0.38923229384237373
],
[
0.10868301996501778,
0.37370924556907836,
1.8129794651071718
],
[
1.1133430127750006,
1.039702091531013,
-0.03346173731847716
],
[
0.7889751791881731,
-0.6559774725250538,
-1.064393612292011
],
[
0.36218610223957365,
1.1089285469979202,
-1.1794082250675544
],
[
-0.6828892354057619,
0.19468878179522037,
1.7562288623324653
],
[
-0.9303204758521568,
0.24879157238575647,
-0.45530574531466855
],
[
3.812298821085583,
-1.0073004330964899,
-2.0235165259549417
],
[
0.3391749405047239,
-0.8357954021696438,
2.059335275776832
],
[
-2.9763776630146266,
0.12986421651526256,
-0.5635468850609393
],
[
-1.0804296579144503,
-0.9545480007014182,
1.825719838833166
],
[
-2.361617771247087,
1.6542625084206104,
0.10146766671699808
],
[
1.248231394368186,
-0.030811583472696306,
-0.8292604317118243
],
[
3.3691697161462004,
-1.5715368074094485,
-1.3041624155791711
],
[
-0.06220233791708893,
-0.1793929614263641,
-0.22851234919664404
],
[
0.12855592150058165,
-0.05045803765769127,
0.07678742062301445
],
[
0.3084323926854373,
-0.3089531955732835,
-0.004342481364605406
],
[
-0.5553857607068476,
0.6527511831948496,
0.5951072798797911
],
[
-1.244077113214509,
1.2900343905283578,
0.18380612628032747
],
[
0.580853498927666,
-2.0571974254545324,
1.8303728071816996
],
[
-1.7128604220214818,
1.2822548702885914,
-0.5305814932757084
],
[
3.0300060503084905,
-1.631071385654573,
-1.0794192742935664
],
[
-1.5439052004039906,
-0.1161321057330617,
-1.2504516364878961
],
[
0.3389000120859942,
0.01880202498973871,
1.4237042408019362
],
[
-2.3076424711220187,
1.2065975182132262,
-0.868708757030194
],
[
2.4840996827143127,
-1.6126850056007216,
-0.6006101846647763
],
[
0.8465800548097213,
0.05094111377514388,
1.1956610912094967
],
[
-1.5111522927278724,
-1.6141116846190509,
0.7496742918230657
],
[
0.10052102832884813,
0.7258934172439803,
-0.7362661108970021
],
[
-1.2948738245236637,
1.2540031565973548,
1.369013432962508
],
[
-0.6151328230610851,
1.0940633321807969,
0.18090506772937778
],
[
0.3459930785610142,
0.54020398793125,
0.4045510971862973
],
[
-0.3019386181263235,
1.28071544460012,
-1.1708047868536766
],
[
2.3211547258974434,
-0.4190334069659784,
-0.4872607534790157
]
] | null | [] | null | null | null | -50,080.615511 | null | 2.006304 | 4.432031 | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} | MD_8281391655852507181021651 | 2024-08-16T14:49:37 | 11174832319369362781161715599443241292344577977636302446153554014407837672207634544103013540348624894024459554907126590803244737707936722249526373729964884 | PO_1117483231936936278116171 | null | null | null | [
"md22_AT-AT_10768"
] | [
"DS_eqt5dbhsmm68_0"
] | 2023-12-02T04:20:44 | 10134314758775307934072214192735248689696956657015588084003974704354314428272261068702403846855739877693015519062501870496789342496264010334314380312299548 | CO_1013431475877530793407221 | MD22_AT_AT | [
"Stefan Chmiela",
"Valentin Vassilev-Galindo",
"Oliver T. Unke",
"Adil Kabylda",
"Huziel E. Sauceda",
"Alexandre Tkatchenko",
"Klaus-Robert Müller"
] | Dataset containing MD trajectories of AT-AT DNA base pairs from the MD22 benchmark set. {DESC} | [
"C",
"H",
"N",
"O"
] | 4 | 19,999 | 20,001 | 1,200,060 | 0 | 19,999 | 0 | 19,999 | 0 | 19,999 | -50,081.058815 | 0.225768 | 0 | 2023-12-01T23:24:59 | [
[
0,
0,
0
]
] | [
0
] | 2023 | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | CC0-1.0 | {'source-publication': 'https://doi.org/10.1126/sciadv.adf0873', 'source-data': 'http://sgdml.org/', 'other': None} | 10.60732/3e801453 | 10775358422582224270499042887942434282022649429522670162902419769876441891219243980389007507223712799641938009572539669549945113269428991556737039047300460 | DS_eqt5dbhsmm68_0 | MD22_AT_AT__Chmiela-Vassilev-Galindo-Unke-Kabylda-Sauceda-Tkatchenko-Müller__DS_eqt5dbhsmm68_0 |
C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | 4 | 60 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.252061,
-1.60892,
-6.04594
],
[
0.843431,
-1.66035,
-6.79487
],
[
1.31818,
-0.766792,
-7.68723
],
[
0.562496,
0.320031,
-7.67747
],
[
-0.622559,
0.559605,
-6.98526
],
[
-1.03904,
-0.478965,
-6.1004
],
[
0.891215,
1.50452,
-8.38018
],
[
-0.153841,
2.37387,
-8.1085
],
[
-1.04792,
1.85936,
-7.28911
],
[
-2.19753,
-0.494285,
-5.38412
],
[
1.31272,
-2.66265,
-6.89037
],
[
1.78134,
1.7749,
-8.7794
],
[
-0.199811,
3.33851,
-8.56772
],
[
-2.87772,
0.24632,
-5.17905
],
[
-2.53524,
-1.36184,
-4.99447
],
[
-0.63479,
-4.12255,
-4.05131
],
[
0.271564,
-5.0155,
-3.56679
],
[
-0.164127,
-5.91102,
-2.57814
],
[
-1.43115,
-6.03174,
-2.17832
],
[
-2.39969,
-5.27525,
-2.75622
],
[
-1.96115,
-4.28146,
-3.84842
],
[
-2.75725,
-3.52875,
-4.37442
],
[
1.45252,
-4.83473,
-3.8507
],
[
-3.74563,
-5.2537,
-2.21487
],
[
-0.28668,
-3.15426,
-4.42106
],
[
0.470518,
-6.66145,
-2.30592
],
[
-1.68492,
-6.7491,
-1.52033
],
[
-3.90441,
-4.27352,
-1.75897
],
[
-4.03345,
-6.09651,
-1.57145
],
[
-4.51415,
-5.18715,
-3.03179
],
[
-4.64278,
3.90225,
-6.15147
],
[
-4.59936,
2.62319,
-6.48827
],
[
-4.63077,
2.06349,
-7.72232
],
[
-4.50637,
2.9569,
-8.65675
],
[
-4.32022,
4.31775,
-8.48809
],
[
-4.4674,
4.818,
-7.20344
],
[
-4.33959,
2.78039,
-10.0666
],
[
-3.98622,
4.02034,
-10.5872
],
[
-3.9817,
4.97627,
-9.65947
],
[
-4.65844,
6.16332,
-6.94033
],
[
-4.6391,
1.97368,
-5.63679
],
[
-4.33061,
1.92194,
-10.5176
],
[
-3.91342,
4.07525,
-11.7796
],
[
-4.73811,
6.74455,
-7.7336
],
[
-4.8075,
6.54158,
-6.02775
],
[
-3.99485,
4.08111,
-3.36773
],
[
-4.11344,
2.79831,
-2.80759
],
[
-4.19222,
2.77069,
-1.4569
],
[
-4.48021,
3.94854,
-0.721468
],
[
-4.6751,
5.11518,
-1.2396
],
[
-4.40916,
5.31707,
-2.68636
],
[
-4.52542,
6.39038,
-3.27901
],
[
-4.11468,
1.68442,
-3.38308
],
[
-5.18389,
6.17319,
-0.338729
],
[
-4.17036,
4.15822,
-4.40172
],
[
-4.14647,
1.88925,
-1.00124
],
[
-4.45836,
3.85243,
0.301332
],
[
-5.69185,
5.57168,
0.290996
],
[
-5.73547,
6.97098,
-0.886337
],
[
-4.4251,
6.73753,
0.114503
]
] | [
false,
false,
false
] | [
0,
0,
0
] | 0 | 1045929983818361921651342975975149416772799806340544722229518853267549070216381692914883794512856647308616744034542092301429816780964516885978853371784788 | 1 | FHI-aims | DFT-PBE+MBE | null | [
[
-0.6933790121393154,
0.8444552137185922,
0.5590109997929372
],
[
0.3291374513748536,
-1.1680208113832584,
-1.5478990343732353
],
[
0.09024243478129051,
-0.5264705762259321,
0.766508236957276
],
[
1.5381551202267718,
1.029680647119586,
-0.7369816186113619
],
[
0.21933173475984946,
0.9089549818603345,
-0.09926693844404297
],
[
-0.6549020427483191,
-0.21381842258992803,
-0.0779673578901496
],
[
-1.3346907447251886,
-0.4522529124000668,
0.647439080467027
],
[
0.1580196618958397,
-1.2430103562585544,
0.6896410263830842
],
[
-0.6850444313696215,
0.08437310331834522,
0.12426460977857895
],
[
-0.2779712779004656,
0.2404604607443745,
0.24072845090648018
],
[
0.04303852620850757,
0.509350428005978,
0.5930648305860731
],
[
0.03712916967766203,
-0.38382348916285264,
-0.12918296644298422
],
[
-0.10173392231494771,
0.6257440192855601,
-0.0945614995297896
],
[
0.8893934345907768,
0.32017105561132797,
-0.670690912978525
],
[
0.46681457848988606,
-0.742111592102802,
0.11499986898021719
],
[
0.426750482896128,
0.9919452039052898,
-0.09827216590056337
],
[
2.179046221004809,
1.1243791772177014,
0.6892637586791491
],
[
1.9251103649733257,
-0.6792726691404525,
-0.8128297727438895
],
[
-1.4173123718869887,
2.625796228619891,
-2.7974009969857088
],
[
1.7647455723385417,
0.16709490156015586,
-0.8828844825952978
],
[
-1.8928127803881636,
-0.38244797978712586,
2.0123719512524896
],
[
-1.184442797530413,
0.7771107603609709,
-0.6196773811498673
],
[
0.35230775937101855,
-1.0188179390924874,
0.12560412694806827
],
[
-2.050744846794124,
0.6462942681240512,
-1.2224210797265527
],
[
-0.635886883187909,
-1.962945545626593,
-0.1316391092879138
],
[
0.31552892828876944,
0.48860070428954405,
-0.24623655938393352
],
[
-0.5225547976437086,
-2.4324660441998764,
2.5989885395885444
],
[
-0.13231298746252906,
0.0746560749163003,
0.7023597180571283
],
[
0.31068775972930723,
0.21323951180285514,
0.12239084684903431
],
[
0.45409588681584206,
-0.33448511266787473,
0.26367716833171306
],
[
0.926977103441421,
1.9089832547326948,
-1.6792792599608626
],
[
-0.6615020593619894,
-0.677048090610352,
-0.6629113927387588
],
[
-0.11964546543108776,
-0.9657532851493316,
1.4490765779941734
],
[
0.8002845374854479,
0.16862652170992481,
-2.4952139025440343
],
[
0.6372658616919479,
0.9425534895625143,
-0.5203345555239982
],
[
-1.5158963256945974,
0.7042417201664141,
2.5201959628011665
],
[
-0.028326907047400113,
2.1835690970416413,
2.3288518543397987
],
[
-0.6564024407432797,
-0.3333992755062039,
-1.4390594699931363
],
[
-0.17983700985030618,
-0.32632659016001714,
-1.1354847242266435
],
[
0.6801703060911947,
-2.14839647236787,
-0.31623272769507604
],
[
0.02666801325268292,
-0.7133091542920281,
0.4098007556045031
],
[
0.03245100678476213,
-1.9198589719909638,
-1.0681836349729228
],
[
0.14494625185188886,
0.3471994679315287,
2.800028861682084
],
[
0.03751931652045566,
0.8616360716840072,
-0.8558729822756183
],
[
-0.013699891253002715,
-0.062139026325394066,
0.7190418888276864
],
[
-1.0770125665270835,
0.7306851507249958,
0.5166919707963483
],
[
0.2290353202896852,
-1.396501938425094,
-1.1625482614710039
],
[
-0.19045340976724942,
2.9769544055965045,
1.4704594176275558
],
[
1.1442616188561234,
-4.22953521958592,
-1.3934794603832228
],
[
0.27412661644863906,
2.8472523708298305,
-2.905295223900774
],
[
-0.06094217705773769,
-0.8379679437750635,
0.09292927465897126
],
[
0.18927520706427028,
-0.8143822076635308,
0.038455330703149965
],
[
0.19996749416303958,
1.5171538847077148,
-0.4551062704367258
],
[
0.6672391303080379,
1.882236275446809,
-3.2615963835999993
],
[
0.2011539360457598,
-0.3658898303537234,
-0.06090401664630517
],
[
-0.005726446740592838,
-0.8245467536178298,
0.2704753589002091
],
[
-0.3128585667705709,
-0.6793724065794238,
2.5045848853969526
],
[
-2.409552451698803,
-0.7863299688502369,
2.8894890080290083
],
[
-0.3522713335237421,
-0.7886412755881386,
0.23740806147081173
],
[
1.477029079368496,
0.6659295343702399,
1.0816178343613265
]
] | null | [] | null | null | null | -50,080.873438 | null | 1.751245 | 4.597835 | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} | MD_8281391655852507181021651 | 2024-08-16T15:16:53 | 3073842384307353517984460963422263445268012613555932134988216283233653205237216589850563647798023885918775931197247178081471192854213622688740666745423916 | PO_3073842384307353517984460 | null | null | null | [
"md22_AT-AT_1210"
] | [
"DS_eqt5dbhsmm68_0"
] | 2023-12-02T04:20:44 | 10134587331040490775948228577339387834004949101283090737675286339259635271867696461950487645084738633735531048894348308962772468925208065968969566351300775 | CO_1013458733104049077594822 | MD22_AT_AT | [
"Stefan Chmiela",
"Valentin Vassilev-Galindo",
"Oliver T. Unke",
"Adil Kabylda",
"Huziel E. Sauceda",
"Alexandre Tkatchenko",
"Klaus-Robert Müller"
] | Dataset containing MD trajectories of AT-AT DNA base pairs from the MD22 benchmark set. {DESC} | [
"C",
"H",
"N",
"O"
] | 4 | 19,999 | 20,001 | 1,200,060 | 0 | 19,999 | 0 | 19,999 | 0 | 19,999 | -50,081.058815 | 0.225768 | 0 | 2023-12-01T23:24:59 | [
[
0,
0,
0
]
] | [
0
] | 2023 | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | CC0-1.0 | {'source-publication': 'https://doi.org/10.1126/sciadv.adf0873', 'source-data': 'http://sgdml.org/', 'other': None} | 10.60732/3e801453 | 10775358422582224270499042887942434282022649429522670162902419769876441891219243980389007507223712799641938009572539669549945113269428991556737039047300460 | DS_eqt5dbhsmm68_0 | MD22_AT_AT__Chmiela-Vassilev-Galindo-Unke-Kabylda-Sauceda-Tkatchenko-Müller__DS_eqt5dbhsmm68_0 |
C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | 4 | 60 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-6.34549,
-2.32325,
-7.25113
],
[
-6.63661,
-2.54146,
-5.96878
],
[
-6.77973,
-3.7099,
-5.26085
],
[
-6.57429,
-4.71364,
-6.09562
],
[
-6.19664,
-4.65529,
-7.42934
],
[
-6.06809,
-3.37172,
-8.01281
],
[
-6.5424,
-6.03703,
-5.70609
],
[
-6.18393,
-6.80245,
-6.86225
],
[
-5.99417,
-6.02682,
-7.88355
],
[
-5.57061,
-3.02912,
-9.31538
],
[
-6.79902,
-1.69944,
-5.32194
],
[
-6.85786,
-6.25178,
-4.76213
],
[
-6.13905,
-7.8946,
-6.69814
],
[
-5.78809,
-3.80304,
-9.89118
],
[
-6.00529,
-2.16308,
-9.64079
],
[
-4.81511,
0.324485,
-7.94197
],
[
-4.23549,
0.863147,
-6.87041
],
[
-2.93758,
1.35801,
-7.09859
],
[
-2.42927,
1.27578,
-8.34179
],
[
-3.0026,
0.674129,
-9.44481
],
[
-4.35902,
0.126593,
-9.28687
],
[
-5.11046,
-0.481476,
-10.0648
],
[
-4.85633,
1.10406,
-5.72629
],
[
-2.38485,
0.532795,
-10.8139
],
[
-5.75854,
-0.0663606,
-7.72274
],
[
-2.35399,
1.7055,
-6.31665
],
[
-1.45932,
1.77142,
-8.4227
],
[
-2.39131,
1.49206,
-11.4304
],
[
-3.02997,
-0.159182,
-11.2395
],
[
-1.42523,
0.026431,
-10.7285
],
[
0.933373,
3.11431,
-2.74116
],
[
1.55984,
2.19331,
-3.46789
],
[
2.898,
2.10077,
-3.56505
],
[
3.4699,
3.2594,
-3.31473
],
[
2.84874,
4.3887,
-2.82419
],
[
1.62623,
4.16043,
-2.2491
],
[
4.71625,
3.64563,
-3.6858
],
[
4.7887,
5.01273,
-3.39914
],
[
3.73265,
5.45649,
-2.81247
],
[
1.03676,
4.84141,
-1.17178
],
[
0.727422,
1.47307,
-3.98701
],
[
5.34729,
2.90541,
-3.98439
],
[
5.612,
5.60907,
-3.79993
],
[
1.46439,
5.70941,
-0.925183
],
[
0.0031945,
4.85708,
-1.21424
],
[
-1.77921,
3.21617,
-2.86973
],
[
-2.33369,
2.89617,
-4.03843
],
[
-3.75994,
2.87528,
-3.99532
],
[
-4.53436,
3.38384,
-3.04659
],
[
-3.91704,
4.00513,
-1.95983
],
[
-2.47121,
3.99116,
-1.90855
],
[
-1.81289,
4.67806,
-1.09187
],
[
-1.68743,
2.32293,
-4.98214
],
[
-4.81359,
4.79083,
-0.97361
],
[
-0.754163,
3.138,
-2.62633
],
[
-4.19539,
2.2245,
-4.73976
],
[
-5.66219,
3.26558,
-3.11497
],
[
-5.24457,
5.73621,
-1.44074
],
[
-4.13544,
4.99434,
-0.111888
],
[
-5.73885,
4.16875,
-0.815768
]
] | [
false,
false,
false
] | [
0,
0,
0
] | 0 | 11335518000439739965693635771112373361946408602404172232066744308624703821973105569784576072862807797707284633046615632270617950176600559456421550389763489 | 1 | FHI-aims | DFT-PBE+MBE | null | [
[
-0.1500783935485241,
0.517836783139324,
1.184273677525201
],
[
-0.583260206694149,
-0.6538656406650949,
1.5273054214308437
],
[
0.06526341001143181,
1.6555157310233377,
-1.0352442616500321
],
[
0.4950099188460518,
-1.1626956994242656,
0.7226974827865066
],
[
0.3051809521749709,
-2.0997332749706246,
-1.2463277102069499
],
[
0.9057200197093501,
0.05250308879764324,
-1.9716834125625626
],
[
-0.07938276224146497,
0.16301260481895402,
-0.8080987490083349
],
[
-0.8714493683967115,
1.0334359785173777,
2.2430516383620853
],
[
0.3754520489048432,
1.2919771023831044,
-0.7550340950651789
],
[
-1.2159164641414637,
-1.0181501318924182,
2.608849536815539
],
[
-0.0408482053204886,
0.8574124079640895,
-0.005389117376350123
],
[
0.20048439428153464,
-0.5662397959131661,
-0.21281280902047328
],
[
0.13403671059257763,
0.5395405171415709,
-0.774704052594488
],
[
0.07229880222826404,
-1.005678615610608,
-1.3333984944289508
],
[
0.3930678488323812,
0.14600303506394632,
0.00005749906720803058
],
[
-1.9470439287262455,
-0.9913207608091211,
-0.16748908126461226
],
[
0.12797831163662574,
2.583000194480395,
3.4852987863919886
],
[
-1.8370985796966817,
-1.1735627438617542,
-0.4508392426129075
],
[
0.6660205989884311,
-0.10840115328966392,
-1.1453717399159786
],
[
-0.6298592727457265,
0.30882960787716685,
0.11265213639503908
],
[
0.08226430694565938,
-0.24503277185965305,
0.9344010380292026
],
[
0.984928891894174,
1.1450855368302348,
0.1471331036115958
],
[
1.634661933457542,
-1.1858391216760122,
-3.26313147287808
],
[
0.48207874306289483,
1.7816272179870425,
1.0227120356227606
],
[
0.6529506580727923,
0.0033569367024358435,
-0.36226459126763383
],
[
-0.13521534693659576,
0.431946803466536,
0.6967744214747319
],
[
0.11149604938504926,
-0.20194229545467257,
-0.15910593269854958
],
[
0.29044582966954935,
-1.079904952257253,
0.6914449731053489
],
[
-1.2591634849615254,
-1.3575739823535318,
-1.6021041642489768
],
[
0.5129323029881669,
0.3690684191696369,
-0.2289958589551357
],
[
-0.2329836219498342,
0.20380565099928105,
0.17777634763294997
],
[
-1.6365135806940976,
-1.4937893055260751,
-0.29206721351439247
],
[
-1.0892802715205612,
-1.5041619991790969,
-1.4281490614517471
],
[
-0.2668340750956763,
-0.11512042118906085,
-0.6611681557619549
],
[
1.1553584930442853,
1.0801608004702665,
1.1163871728688222
],
[
-2.205324867968569,
0.8647019138297791,
2.0389411377123827
],
[
0.23836857637220987,
-0.3439337172667751,
0.13369370053072394
],
[
1.601891680139864,
-0.7099310905981719,
-0.7026545939636525
],
[
-1.1251553946775221,
0.8354094616449285,
0.058517690008655525
],
[
0.44368850187969966,
-0.9999849087684597,
-1.9425167162790236
],
[
2.5851076899299645,
1.0771469952491755,
1.0636390768841406
],
[
0.4855348621437721,
0.6588655218448333,
-0.2728530127170786
],
[
0.0033842430786620464,
-0.08702395098978848,
0.44780809175025604
],
[
0.390789498813444,
0.6801486240392445,
0.1143637175759955
],
[
-0.08369098596398888,
-0.13445517419521835,
0.3924303965050424
],
[
-0.6511250292985774,
1.426666009098347,
1.4914649895570031
],
[
-0.5923406500509333,
-2.9764990825055486,
-0.9384252268711777
],
[
0.8969214430279199,
-1.1853491073019358,
-2.8391042557069093
],
[
0.042569890337653855,
0.7152388569156045,
2.087803809987571
],
[
-1.7999095241915328,
0.23949344122739127,
-0.7146794599752868
],
[
-0.1983768988319658,
1.1022287929452785,
0.5392846689285574
],
[
-0.19106050722185772,
-0.6383673099310229,
-0.23001057898640953
],
[
-0.8251104869685376,
1.3576867290236734,
1.251761232425694
],
[
0.40852541730878666,
-0.3273976835263618,
-1.003787940680542
],
[
0.506284585860206,
-0.09595608911123268,
-0.9493529810541272
],
[
0.30620694687325895,
0.427044057879535,
0.30303052626254046
],
[
1.3819489451560552,
0.14560408530806088,
-0.17557388479583882
],
[
0.9025284216622665,
-0.6723474217475277,
0.5323897764083632
],
[
-1.0644890133205922,
0.08124481686295643,
-0.053032130865230474
],
[
0.8701267632277434,
0.35866016695141645,
0.5994003261659498
]
] | null | [] | null | null | null | -50,081.417774 | null | 1.595714 | 4.339997 | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} | MD_8281391655852507181021651 | 2024-08-16T14:48:35 | 12463573065999224901085302135834016090619073512717511696469183962736985020017882327391240342809955282092880008352888847692912148637832069803198309512697566 | PO_1246357306599922490108530 | null | null | null | [
"md22_AT-AT_15904"
] | [
"DS_eqt5dbhsmm68_0"
] | 2023-12-02T04:20:44 | 10149502557247879911700128988853614105520648797286797820090312804258238748799070994199017997220550831694089041486757043275606691944370073434075144240560406 | CO_1014950255724787991170012 | MD22_AT_AT | [
"Stefan Chmiela",
"Valentin Vassilev-Galindo",
"Oliver T. Unke",
"Adil Kabylda",
"Huziel E. Sauceda",
"Alexandre Tkatchenko",
"Klaus-Robert Müller"
] | Dataset containing MD trajectories of AT-AT DNA base pairs from the MD22 benchmark set. {DESC} | [
"C",
"H",
"N",
"O"
] | 4 | 19,999 | 20,001 | 1,200,060 | 0 | 19,999 | 0 | 19,999 | 0 | 19,999 | -50,081.058815 | 0.225768 | 0 | 2023-12-01T23:24:59 | [
[
0,
0,
0
]
] | [
0
] | 2023 | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | CC0-1.0 | {'source-publication': 'https://doi.org/10.1126/sciadv.adf0873', 'source-data': 'http://sgdml.org/', 'other': None} | 10.60732/3e801453 | 10775358422582224270499042887942434282022649429522670162902419769876441891219243980389007507223712799641938009572539669549945113269428991556737039047300460 | DS_eqt5dbhsmm68_0 | MD22_AT_AT__Chmiela-Vassilev-Galindo-Unke-Kabylda-Sauceda-Tkatchenko-Müller__DS_eqt5dbhsmm68_0 |
C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | 4 | 60 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-6.55927,
0.383225,
-7.90837
],
[
-6.95129,
0.887859,
-6.76223
],
[
-8.16757,
1.41562,
-6.42457
],
[
-9.1043,
1.10551,
-7.44553
],
[
-8.83852,
0.777046,
-8.7564
],
[
-7.4637,
0.36504,
-8.93128
],
[
-10.4263,
1.47049,
-7.37996
],
[
-10.8486,
1.39885,
-8.72054
],
[
-10.036,
0.892751,
-9.57453
],
[
-7.05609,
-0.0975293,
-10.1578
],
[
-6.1943,
0.991517,
-5.93241
],
[
-10.7494,
2.03465,
-6.56051
],
[
-11.9113,
1.71176,
-8.94198
],
[
-7.71964,
-0.130572,
-10.8957
],
[
-6.08996,
-0.498853,
-10.241
],
[
-4.2413,
-1.30457,
-7.93867
],
[
-3.72713,
-1.65632,
-6.73566
],
[
-2.55892,
-2.35754,
-6.78504
],
[
-1.85816,
-2.66718,
-7.92845
],
[
-2.31497,
-2.28142,
-9.16798
],
[
-3.60056,
-1.46941,
-9.1728
],
[
-4.08009,
-0.982323,
-10.1735
],
[
-4.25096,
-1.33198,
-5.63476
],
[
-1.70738,
-2.79326,
-10.3892
],
[
-5.08283,
-0.613884,
-7.9051
],
[
-2.06045,
-2.29355,
-5.90646
],
[
-0.941995,
-3.23139,
-7.78561
],
[
-2.20972,
-2.25688,
-11.2228
],
[
-1.83374,
-3.81395,
-10.5881
],
[
-0.680776,
-2.65364,
-10.7341
],
[
2.03202,
1.93616,
-2.62623
],
[
2.8699,
1.67593,
-3.59682
],
[
3.99772,
2.3395,
-3.94586
],
[
4.2246,
3.45438,
-3.26336
],
[
3.32869,
3.89514,
-2.21445
],
[
2.19271,
3.09987,
-1.92991
],
[
5.09221,
4.44502,
-3.53719
],
[
4.86722,
5.42576,
-2.56031
],
[
3.86464,
5.17797,
-1.75067
],
[
1.29039,
3.51935,
-1.01589
],
[
2.75328,
0.790916,
-4.19974
],
[
6.01906,
4.46393,
-3.96124
],
[
5.6368,
6.27082,
-2.42579
],
[
1.47227,
4.60526,
-0.837141
],
[
0.388115,
3.15542,
-0.6131
],
[
-0.755227,
1.12134,
-2.16508
],
[
-1.02419,
0.118635,
-3.03682
],
[
-2.40355,
-0.0971685,
-3.26509
],
[
-3.25923,
0.274014,
-2.32266
],
[
-2.96694,
1.1955,
-1.31187
],
[
-1.61232,
1.55023,
-1.08276
],
[
-1.10972,
2.11797,
-0.0741709
],
[
-0.15699,
-0.385698,
-3.7081
],
[
-3.87662,
1.84158,
-0.418047
],
[
0.249071,
1.22477,
-2.23989
],
[
-2.68446,
-0.864997,
-3.81213
],
[
-4.38011,
0.119255,
-2.38
],
[
-4.12659,
1.2308,
0.49128
],
[
-4.91024,
2.082,
-0.877488
],
[
-3.45849,
2.7697,
-0.026039
]
] | [
false,
false,
false
] | [
0,
0,
0
] | 0 | 401073398729364541820603799220766070341601294798629873026576729467079947957542688175521728000953500507466998037555425417481423111790120921489636572468754 | 1 | FHI-aims | DFT-PBE+MBE | null | [
[
-0.45309417601573837,
-0.5103087747021811,
-1.4298662799662107
],
[
-0.8958633588927454,
1.8207763309884983,
2.502746247391568
],
[
-0.5250222151556523,
-2.1973111815677395,
-1.7978497292562547
],
[
1.487718330979992,
2.127971979430691,
2.172337794131388
],
[
0.7278968388441875,
-0.9700419950251002,
-0.21571950490493005
],
[
-0.4749106566881268,
-0.7482346035735659,
-1.9010519601292764
],
[
0.3736988381841421,
0.6276173485740658,
-0.11011230082958133
],
[
-3.4621683733714126,
0.8108783880683629,
1.3289840286518704
],
[
2.7673410001618173,
-0.12127899122502309,
0.5229450745788139
],
[
1.4601344244888248,
0.034476500713854934,
1.8457670640664101
],
[
-0.46893508317062504,
-0.24968053651571862,
-0.9302727753378661
],
[
-0.08644894297206662,
-0.617838743144482,
-1.1828860262003817
],
[
1.1313087610210164,
-0.46331509530510817,
0.08717659263551857
],
[
-0.4647331015026576,
-0.1300224954944997,
-0.6728244268904343
],
[
-0.8277253424337434,
0.5161889471911015,
-0.1672007099736733
],
[
-0.5281487670468851,
0.7377274811984521,
-0.4570316366499122
],
[
-1.1037075088882886,
0.8984348502540506,
1.8246487454668212
],
[
0.9942174829496808,
-0.20822792231506357,
0.3977975716448188
],
[
-0.7247529413113947,
0.694888082955056,
-0.8566665453769992
],
[
-0.3683134501207276,
-0.13009881631736475,
2.3664702144735634
],
[
1.3662251210817,
-1.070846190952419,
0.6954778347681042
],
[
-0.7331482318265494,
0.49212186952627224,
-1.3153546907959142
],
[
0.791147720793593,
-0.3965534555039109,
-1.233843184693969
],
[
-0.24856434448131734,
1.9018585324618276,
-2.5619599312678276
],
[
0.4840388005592017,
-0.6661376820689627,
-0.20734112639029642
],
[
0.1638499656652745,
-0.4409825817963027,
0.22020855694071945
],
[
0.09343056370006213,
-0.049385209727190585,
0.04183708034583773
],
[
-0.21829056262519622,
-0.33302547693058077,
0.07644527784323876
],
[
-0.7173116610820528,
-1.9080552629092222,
0.03230877252396819
],
[
0.6864667739775608,
0.5783253716702615,
1.0965394225135208
],
[
-1.0565056817924932,
0.8129728742867613,
0.9599424952266521
],
[
2.216061820094356,
0.003338155709036496,
-0.537866662731008
],
[
-0.013932366214013796,
-0.4013443217028484,
-0.7662567251546525
],
[
-2.936049046387075,
-1.1342705293174267,
0.6543339729872213
],
[
2.7202389105049933,
1.6533692078802582,
-0.8749098238879787
],
[
-0.08657296430922233,
-0.2054231320747732,
0.0324493589488139
],
[
1.2909450367102702,
1.8054557930804185,
1.1664163395389364
],
[
0.7892570458635271,
0.5980820574073717,
0.6047644658184531
],
[
-1.0614231711748203,
-1.184798383182398,
-0.49617207683058767
],
[
0.2205116720269846,
3.9174350909925706,
0.9597777116318298
],
[
-0.5823929246161371,
-0.5605504254814083,
-0.026414550065383947
],
[
-0.4211513098004834,
-0.6972904543111489,
-0.3970686210582499
],
[
-1.3995721169812563,
-1.155180700218293,
-0.28030296576720054
],
[
-0.640565869998783,
-3.0454957082217824,
-0.02814555836488783
],
[
0.8671649949313327,
-0.4733538853580955,
-0.7636071784063263
],
[
-1.2550265494494088,
-0.1897582831817229,
1.2059253746027672
],
[
-1.209494240353786,
0.7711698781265897,
-1.1547904232831876
],
[
1.1535675555531908,
-0.18953539168767386,
1.0097418321460931
],
[
-2.9268211650770293,
2.9805102621163537,
2.3264538193940956
],
[
0.9390583427881263,
-1.3517631924308522,
-1.4807714015351168
],
[
2.9131614723483423,
-0.12943577916872467,
-0.04429383028822193
],
[
-0.7906056694948355,
-0.20680037601465603,
-1.5060960382130633
],
[
0.7475364415007664,
-1.2427935357390516,
-0.8829625379823189
],
[
-3.7057228629290946,
0.3259857483033585,
1.4023864473244045
],
[
1.3124666414761346,
0.911040795257953,
0.7455026650278286
],
[
-0.2848011242648091,
-1.1924391382896826,
-1.3820270005430761
],
[
1.313303568681416,
-0.5647610799701559,
-0.599183505646447
],
[
0.2150213428321305,
0.2765294214457709,
-0.3993604139493962
],
[
1.3719491827965782,
-0.3078786330786268,
0.4177702106193541
],
[
0.07405374751312106,
0.14705201273730165,
-0.0369513768516696
]
] | null | [] | null | null | null | -50,081.064011 | null | 1.830028 | 4.781434 | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} | MD_8281391655852507181021651 | 2024-08-16T15:12:14 | 6286113405699143321800189656263637874327126606276073793721307226507472813967008127817088917598595994175765033635332178470812522125737390585211098677859399 | PO_6286113405699143321800189 | null | null | null | [
"md22_AT-AT_18935"
] | [
"DS_eqt5dbhsmm68_0"
] | 2023-12-02T04:20:43 | 10157567349301432558736242802811453701881502866547581822213857519637293668107309670533232325382673637213394418240170716784876195623899162667784715938785626 | CO_1015756734930143255873624 | MD22_AT_AT | [
"Stefan Chmiela",
"Valentin Vassilev-Galindo",
"Oliver T. Unke",
"Adil Kabylda",
"Huziel E. Sauceda",
"Alexandre Tkatchenko",
"Klaus-Robert Müller"
] | Dataset containing MD trajectories of AT-AT DNA base pairs from the MD22 benchmark set. {DESC} | [
"C",
"H",
"N",
"O"
] | 4 | 19,999 | 20,001 | 1,200,060 | 0 | 19,999 | 0 | 19,999 | 0 | 19,999 | -50,081.058815 | 0.225768 | 0 | 2023-12-01T23:24:59 | [
[
0,
0,
0
]
] | [
0
] | 2023 | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | CC0-1.0 | {'source-publication': 'https://doi.org/10.1126/sciadv.adf0873', 'source-data': 'http://sgdml.org/', 'other': None} | 10.60732/3e801453 | 10775358422582224270499042887942434282022649429522670162902419769876441891219243980389007507223712799641938009572539669549945113269428991556737039047300460 | DS_eqt5dbhsmm68_0 | MD22_AT_AT__Chmiela-Vassilev-Galindo-Unke-Kabylda-Sauceda-Tkatchenko-Müller__DS_eqt5dbhsmm68_0 |
C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | 4 | 60 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.0596021,
-1.04269,
-4.7707
],
[
-0.8464,
-0.547284,
-3.81602
],
[
-0.621175,
-0.683165,
-2.47584
],
[
0.427182,
-1.38884,
-2.2319
],
[
1.31391,
-2.11489,
-3.10134
],
[
1.0844,
-1.86491,
-4.43978
],
[
0.695618,
-1.96012,
-1.03161
],
[
1.80971,
-2.79583,
-1.16281
],
[
2.16639,
-2.98207,
-2.42973
],
[
1.74572,
-2.41234,
-5.46814
],
[
-1.53066,
0.0905769,
-4.23712
],
[
0.279856,
-1.80029,
-0.0622428
],
[
2.05117,
-3.37012,
-0.357342
],
[
2.30058,
-3.29342,
-5.24801
],
[
1.41738,
-2.28718,
-6.37462
],
[
-1.22645,
-1.19203,
-7.49696
],
[
-2.27758,
-0.321527,
-7.46313
],
[
-2.80684,
-0.131697,
-8.72428
],
[
-2.05303,
-0.549161,
-9.86057
],
[
-0.859112,
-1.17852,
-9.93803
],
[
-0.245973,
-1.34765,
-8.60985
],
[
0.83048,
-1.94903,
-8.34768
],
[
-2.8206,
0.153788,
-6.47185
],
[
-0.220777,
-1.75379,
-11.1583
],
[
-0.948193,
-1.46317,
-6.55074
],
[
-3.75961,
0.252695,
-8.79948
],
[
-2.6198,
-0.50522,
-10.8221
],
[
0.0365549,
-2.82692,
-10.9727
],
[
0.805046,
-1.31722,
-11.2602
],
[
-0.642611,
-1.57759,
-12.1117
],
[
-5.31951,
3.31523,
-5.55526
],
[
-5.27533,
3.27996,
-6.93908
],
[
-6.26643,
3.33966,
-7.85503
],
[
-7.4339,
3.33237,
-7.21879
],
[
-7.77882,
3.20661,
-5.84612
],
[
-6.66277,
3.47439,
-5.04813
],
[
-8.69244,
3.33418,
-7.84329
],
[
-9.62328,
3.31309,
-6.77332
],
[
-9.08557,
3.17291,
-5.60713
],
[
-6.8179,
3.78775,
-3.74199
],
[
-4.30622,
2.98079,
-7.21641
],
[
-9.03304,
3.30769,
-8.76834
],
[
-10.7199,
3.4603,
-7.0596
],
[
-7.69175,
3.5499,
-3.35768
],
[
-5.92752,
3.68489,
-3.14251
],
[
-2.93745,
2.65343,
-4.09248
],
[
-1.68838,
3.09045,
-4.61843
],
[
-0.699718,
3.11339,
-3.71943
],
[
-0.975578,
3.03184,
-2.29377
],
[
-2.22903,
2.72147,
-1.8166
],
[
-3.33491,
2.60253,
-2.75359
],
[
-4.52267,
2.74675,
-2.43459
],
[
-1.66551,
3.36557,
-5.8251
],
[
-2.55753,
2.8807,
-0.356001
],
[
-3.69366,
3.08039,
-4.5775
],
[
0.139025,
3.55245,
-4.02798
],
[
-0.0637947,
3.29883,
-1.7076
],
[
-1.81439,
3.33387,
0.158972
],
[
-3.0079,
1.96563,
0.0424583
],
[
-3.49256,
3.57924,
-0.262064
]
] | [
false,
false,
false
] | [
0,
0,
0
] | 0 | 4627968914172567198840118672713669615932286050289537643392455917288357253080939593249565164325519249520841959301295944618642720947938623459559549749833638 | 1 | FHI-aims | DFT-PBE+MBE | null | [
[
2.010303483496431,
-1.7153278395334257,
0.007470724455890299
],
[
3.531685368334453,
-1.2893969382010189,
1.1381949807204306
],
[
-2.203052588924178,
1.803209532498368,
-1.3954048265964092
],
[
0.7998639056776122,
-2.594660802019265,
0.21528846571215815
],
[
-0.025749648260276155,
0.8018499816362593,
0.28721043387752604
],
[
-2.6312384236594153,
1.2199493258042189,
-1.1145615440946073
],
[
1.179746465077979,
-0.23476978938949966,
3.4222430429101363
],
[
-2.022302331045725,
1.0815614610262558,
-2.7476059964766573
],
[
-0.27304338113320226,
0.7825919830940059,
0.608996802359151
],
[
1.984072537046962,
-2.0483684939003717,
2.5152047544422085
],
[
-2.444516928673851,
1.470541809424967,
-0.34088738896775833
],
[
0.4309021622035708,
0.14625844963592083,
-1.9854688611925613
],
[
1.2189606242352853,
-1.5433458034636731,
2.1505213134589987
],
[
-0.7995733661814782,
1.6909919044244126,
-0.4790389193794633
],
[
-0.8033547160416099,
0.29693960422866317,
-2.3594105383585466
],
[
1.655047398701211,
0.24469019543883835,
-1.1911338787622747
],
[
-1.2280974409271403,
0.2078857795352879,
0.2038169256662952
],
[
1.3061788464105486,
-0.3433209824786596,
-2.2157756170086116
],
[
-2.8422004527254114,
0.19815357369687778,
-1.0946357383522847
],
[
0.12237783761786412,
0.7075634105251996,
1.622663085908248
],
[
0.028966484215829962,
-2.791568525011079,
1.75948984294579
],
[
-1.5043224463635292,
1.4153046138763914,
-0.5335389251617288
],
[
0.2774292266017082,
-0.3190639700387458,
0.13669449652064497
],
[
2.422574692100151,
-0.19120230784161266,
1.4746874177578637
],
[
0.8794066814624703,
0.28648625334238614,
0.3160141726114171
],
[
0.7878693945387081,
-0.01571116175601613,
-0.09883026191776399
],
[
0.1592247503432372,
0.3445252036439791,
0.7415305131105342
],
[
-0.5187040652173359,
0.4227007092328516,
-0.2756721131116562
],
[
-0.35397424188391835,
-0.0592913056222421,
0.16099227121822537
],
[
-1.194867528108116,
0.08182849770145842,
-0.8934826695886028
],
[
-3.5738309409154403,
1.112718569678832,
-1.3163433923648475
],
[
-0.6800792414730035,
-0.5974619507215932,
2.063077597943453
],
[
0.7875094724763331,
-0.03956137553723849,
1.0364584565592487
],
[
-1.9485833544147169,
-0.6794027614521543,
-1.3831197759613711
],
[
3.357643537329423,
0.6205489996382691,
-1.4112023696473954
],
[
2.3294025784593364,
-0.8658163713000244,
1.1533160437505674
],
[
-0.4999490902803293,
0.43273993292687785,
3.1143188775224138
],
[
-1.583566009831473,
-0.1277853413742681,
-2.639351847499216
],
[
-1.6492105903161913,
0.6168803964482789,
1.0779579039921166
],
[
3.030591465711149,
0.13050470432987432,
-0.007767291562466457
],
[
1.4640545394814382,
0.09375839632555061,
-1.0684004554924258
],
[
0.28812238098255555,
0.11293400307039293,
-1.4255819065008317
],
[
1.406870295667726,
-0.49358323982772223,
0.7517514323999039
],
[
-1.2703037232535879,
-0.18791877789425976,
0.7599689300890664
],
[
-1.5388359366580113,
-0.11637190922763198,
-0.8582276531174206
],
[
1.0327898533692585,
0.04364423601179105,
1.4852162221849277
],
[
-2.892394402990348,
-0.7158546271909929,
-2.0366168217433107
],
[
0.006313726799718572,
-0.24987480770119327,
2.858527037843985
],
[
0.16187689893779747,
0.003742838199457612,
-1.5069242925975648
],
[
1.3642086902503223,
0.5630221794037421,
0.7782989368078471
],
[
0.7465477399318329,
1.224788759799525,
-0.5320992369122292
],
[
0.16327625857066963,
-0.587570598621868,
0.21706812853623847
],
[
0.9935106480561013,
0.15186326006507248,
1.0909931536246347
],
[
-4.420233202899169,
-0.2831342081108703,
-2.1373689807459493
],
[
-1.575799498822877,
-0.04807344558419765,
-1.797749991817283
],
[
0.9065656197354117,
0.21941109106998752,
-0.15222665125575946
],
[
-0.9482125051215415,
-0.3084215516594622,
-0.13816497328391408
],
[
2.580472067222991,
0.9465299778901985,
2.0033999181554565
],
[
0.5885115996765108,
-0.2595463037941426,
0.3668464424857705
],
[
1.4230624520642075,
-0.7697171806459198,
-0.38162406181301456
]
] | null | [] | null | null | null | -50,080.239662 | null | 2.193385 | 4.918025 | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} | MD_8281391655852507181021651 | 2024-08-16T15:06:49 | 6010677142225926546437353843976100264745299650644838231821532451245954310698078161210877889345413386510838951772806545624531604966904904083529619025517058 | PO_6010677142225926546437353 | null | null | null | [
"md22_AT-AT_4526"
] | [
"DS_eqt5dbhsmm68_0"
] | 2023-12-02T04:20:44 | 10162270695695491372728926294978979628612662849043454928056230685523478456185286179897807072841820720339227756862103454710563340634106663117372392866315962 | CO_1016227069569549137272892 | MD22_AT_AT | [
"Stefan Chmiela",
"Valentin Vassilev-Galindo",
"Oliver T. Unke",
"Adil Kabylda",
"Huziel E. Sauceda",
"Alexandre Tkatchenko",
"Klaus-Robert Müller"
] | Dataset containing MD trajectories of AT-AT DNA base pairs from the MD22 benchmark set. {DESC} | [
"C",
"H",
"N",
"O"
] | 4 | 19,999 | 20,001 | 1,200,060 | 0 | 19,999 | 0 | 19,999 | 0 | 19,999 | -50,081.058815 | 0.225768 | 0 | 2023-12-01T23:24:59 | [
[
0,
0,
0
]
] | [
0
] | 2023 | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | CC0-1.0 | {'source-publication': 'https://doi.org/10.1126/sciadv.adf0873', 'source-data': 'http://sgdml.org/', 'other': None} | 10.60732/3e801453 | 10775358422582224270499042887942434282022649429522670162902419769876441891219243980389007507223712799641938009572539669549945113269428991556737039047300460 | DS_eqt5dbhsmm68_0 | MD22_AT_AT__Chmiela-Vassilev-Galindo-Unke-Kabylda-Sauceda-Tkatchenko-Müller__DS_eqt5dbhsmm68_0 |
C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | 4 | 60 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.27066,
-0.626327,
-5.41921
],
[
-0.179315,
-1.36224,
-6.60177
],
[
-0.0805172,
-0.950066,
-7.8408
],
[
-0.225933,
0.427033,
-7.79881
],
[
-0.269815,
1.35168,
-6.76315
],
[
-0.272427,
0.719224,
-5.48807
],
[
-0.0135459,
1.30336,
-8.89402
],
[
-0.16679,
2.60982,
-8.49927
],
[
-0.31024,
2.66668,
-7.21473
],
[
-0.326352,
1.36,
-4.25442
],
[
-0.098814,
-2.36054,
-6.36844
],
[
-0.0833283,
0.969249,
-9.81253
],
[
-0.133929,
3.51792,
-9.14345
],
[
-0.577344,
2.35278,
-4.23468
],
[
-0.0404926,
0.815024,
-3.39899
],
[
-0.686364,
-2.17868,
-3.12814
],
[
-0.881746,
-3.44385,
-3.56994
],
[
-0.569825,
-4.42218,
-2.51668
],
[
-0.244187,
-4.04534,
-1.28458
],
[
-0.212779,
-2.86066,
-0.817627
],
[
-0.352087,
-1.81432,
-1.79488
],
[
-0.304984,
-0.577755,
-1.509
],
[
-1.24139,
-3.75919,
-4.66665
],
[
0.273672,
-2.52655,
0.542353
],
[
-0.624946,
-1.38456,
-3.93346
],
[
-0.632444,
-5.39333,
-2.80422
],
[
-0.15077,
-4.90469,
-0.601869
],
[
1.34373,
-2.10051,
0.538256
],
[
0.419113,
-3.48826,
1.07612
],
[
-0.283935,
-1.67565,
1.01467
],
[
-5.1039,
2.47414,
-7.01712
],
[
-4.87687,
1.4996,
-7.90415
],
[
-4.67684,
1.66888,
-9.24391
],
[
-4.56164,
3.00319,
-9.53303
],
[
-4.41244,
4.03054,
-8.62955
],
[
-4.9488,
3.80425,
-7.32559
],
[
-4.28595,
3.52215,
-10.7982
],
[
-4.0132,
4.87359,
-10.6217
],
[
-4.05676,
5.23359,
-9.2942
],
[
-5.429,
4.8106,
-6.55563
],
[
-5.02002,
0.55575,
-7.37127
],
[
-4.12678,
2.89343,
-11.5599
],
[
-3.79477,
5.51381,
-11.402
],
[
-5.09673,
5.71481,
-6.79262
],
[
-5.39906,
4.64646,
-5.56198
],
[
-5.26077,
1.81244,
-4.21473
],
[
-4.97951,
0.511771,
-3.79976
],
[
-4.90272,
0.370868,
-2.3474
],
[
-4.65974,
1.50789,
-1.58639
],
[
-4.73325,
2.81397,
-2.0181
],
[
-5.15817,
2.98601,
-3.43346
],
[
-5.42392,
4.08854,
-3.98559
],
[
-4.91311,
-0.524939,
-4.48183
],
[
-4.29226,
3.96573,
-1.06743
],
[
-5.38733,
2.05331,
-5.20853
],
[
-4.97527,
-0.58104,
-1.98501
],
[
-4.4356,
1.34369,
-0.46515
],
[
-3.68384,
4.66228,
-1.62678
],
[
-3.57973,
3.51476,
-0.329591
],
[
-5.06189,
4.37941,
-0.310156
]
] | [
false,
false,
false
] | [
0,
0,
0
] | 0 | 12315013479654658038301944542866176366325024107441172028261902486681844514113674159480920797674806374511109963875219122706474580507337923600543098336275307 | 1 | FHI-aims | DFT-PBE+MBE | null | [
[
0.19577635352104722,
-0.1417663621128584,
-1.6136173338345845
],
[
0.23176986068165661,
1.8939098922168487,
2.01826946938297
],
[
-0.6377298576036842,
2.2664899365203555,
0.07782078721896558
],
[
1.6819027882468485,
0.9002431333867054,
-2.32819271996051
],
[
-0.775952938786825,
-0.3578739757476987,
1.000500941604877
],
[
-0.605037659673027,
0.6694203447342376,
2.082383296999997
],
[
-0.7187383401003823,
-0.7905492961597648,
0.33384809398157506
],
[
0.14718340597212048,
-0.2672182810562356,
-0.34565613947370655
],
[
0.11543004089091108,
0.18656928698087327,
2.0333688503611564
],
[
0.3949689311473832,
-0.5100659357203378,
-0.8254660726205223
],
[
-0.023749565696069095,
-2.5917510706475353,
0.08700443714303321
],
[
0.058682039962438766,
-0.4637227178817737,
-1.7229989495134406
],
[
-0.027613567538235354,
-0.964027393814088,
0.20936666368349313
],
[
0.4248866937104805,
-0.5200656980798145,
0.1988812233603297
],
[
-0.7333346974733221,
0.8140829953466167,
-0.8459079111992621
],
[
0.5500606487478548,
1.7552661792258721,
0.238231112162845
],
[
0.8413893715728202,
-0.8634833825101725,
2.2411002536865583
],
[
-0.7693052216588641,
0.723981060261964,
-3.0067975819008925
],
[
-0.5029455498598604,
-5.873624509231452,
0.4951877116720442
],
[
1.1095573265044787,
4.8977153509486016,
0.9172938990404187
],
[
-1.0294291353169627,
2.8352752053324863,
-0.5614350532009804
],
[
0.3376038590204054,
-1.6267913485995846,
-0.5888801945596659
],
[
-0.40629303323998406,
-0.7494964989970732,
-1.5544036499583243
],
[
1.5784186906984727,
0.7779650332078126,
0.4862503698581319
],
[
-0.09813296712704245,
-1.2926969465078542,
0.8276516234571123
],
[
-0.024375222987146852,
0.08423520546794133,
0.13130303748268424
],
[
0.29965593169699634,
0.11632854512373138,
-0.06208698940071335
],
[
-1.118126073435236,
-0.404095340454302,
-0.4244469816969284
],
[
-0.6222011719968817,
0.5964515671007095,
0.48064772763417524
],
[
-0.015753094844488003,
-1.0745364761943597,
0.039310297375654064
],
[
-0.08842677975097268,
1.7441649686273204,
1.0634526112373681
],
[
-0.4262439901625691,
0.9486288005189872,
-0.7762694967452993
],
[
-0.35923951137952836,
0.2706327705973683,
1.0306476666365691
],
[
1.1760735254775985,
-2.0382299664084127,
-0.5472853460982168
],
[
-0.4729896268853305,
2.062713339470688,
-0.29437895389333313
],
[
0.11569889833509475,
-0.8686263652327828,
-1.2164194877467107
],
[
-0.33420194506940387,
0.4735186689529178,
1.4907147905595228
],
[
-0.3055122539287714,
-1.5541434653349206,
4.0978471088605986
],
[
-0.6033030955170032,
-1.1725480238304804,
-1.8619548840525015
],
[
0.49646695273711167,
-0.9832810559459514,
-0.47213535403848883
],
[
0.3744420989249984,
-0.6070324084524542,
-0.9688885098613444
],
[
0.03430660015477242,
-0.028791076415552064,
-0.8017459077868979
],
[
0.48679675756727936,
1.2729922976954244,
-1.5541824930284311
],
[
0.3192894633790289,
1.002348252431042,
-0.6365850452607085
],
[
-0.45640719355374365,
-0.4612639731906101,
1.0616399916943233
],
[
0.5317479876706344,
-0.11167774498039275,
1.5376000596968447
],
[
-0.6198421647446895,
-1.8691099611960995,
0.6230814633060637
],
[
0.2033850191914453,
2.030931787721943,
-1.2764874444698122
],
[
-0.11757482946983441,
-0.5213883032487826,
1.8407715192970617
],
[
-0.06969001773760436,
-0.2862408125143088,
-0.21718781346300411
],
[
-0.013705268401886388,
1.0380889468659111,
0.20613560430185993
],
[
0.4832409010474307,
-1.2827752395353984,
1.3046611027740278
],
[
-0.1212057058894311,
1.8883462776864028,
0.39733054024580955
],
[
-0.43759584528166634,
-1.6653290277360417,
1.1815157205171234
],
[
0.11500593995476328,
-0.40674185171535526,
-0.9954923876043584
],
[
0.3336941514127279,
0.3887700324947933,
-0.06642947076531876
],
[
-0.2503067141760432,
-0.044585670707472935,
-1.7436706178428534
],
[
-0.2945090462050349,
0.8289698922156903,
-0.10151363266713272
],
[
-0.1573540229009656,
0.010564276264054718,
-0.5404121356299728
],
[
0.5993873169347796,
-0.08509815113556314,
-1.78288911341055
]
] | null | [] | null | null | null | -50,081.105383 | null | 1.774289 | 5.915879 | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} | MD_8281391655852507181021651 | 2024-08-16T14:16:52 | 5006106465573793508637523225073543869954608760794832299810657206967525689900503280100388852439151718254562957910521480926630886075264882108910468081606201 | PO_5006106465573793508637523 | null | null | null | [
"md22_AT-AT_394"
] | [
"DS_eqt5dbhsmm68_0"
] | 2023-12-02T04:20:43 | 10197655890723791022312987035564112394480611298888744122673446631022684312356700919867745782232150431092276626499623133792021377304019649934470907337681319 | CO_1019765589072379102231298 | MD22_AT_AT | [
"Stefan Chmiela",
"Valentin Vassilev-Galindo",
"Oliver T. Unke",
"Adil Kabylda",
"Huziel E. Sauceda",
"Alexandre Tkatchenko",
"Klaus-Robert Müller"
] | Dataset containing MD trajectories of AT-AT DNA base pairs from the MD22 benchmark set. {DESC} | [
"C",
"H",
"N",
"O"
] | 4 | 19,999 | 20,001 | 1,200,060 | 0 | 19,999 | 0 | 19,999 | 0 | 19,999 | -50,081.058815 | 0.225768 | 0 | 2023-12-01T23:24:59 | [
[
0,
0,
0
]
] | [
0
] | 2023 | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | CC0-1.0 | {'source-publication': 'https://doi.org/10.1126/sciadv.adf0873', 'source-data': 'http://sgdml.org/', 'other': None} | 10.60732/3e801453 | 10775358422582224270499042887942434282022649429522670162902419769876441891219243980389007507223712799641938009572539669549945113269428991556737039047300460 | DS_eqt5dbhsmm68_0 | MD22_AT_AT__Chmiela-Vassilev-Galindo-Unke-Kabylda-Sauceda-Tkatchenko-Müller__DS_eqt5dbhsmm68_0 |
C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | 4 | 60 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-4.3672,
-3.62759,
-6.36677
],
[
-4.0915,
-4.4931,
-5.46847
],
[
-4.64336,
-5.66475,
-5.26745
],
[
-5.50026,
-6.01127,
-6.20979
],
[
-5.98986,
-5.02276,
-7.13879
],
[
-5.3885,
-3.80319,
-7.2783
],
[
-6.24824,
-7.1547,
-6.4741
],
[
-7.01334,
-6.84964,
-7.56599
],
[
-6.93875,
-5.59614,
-7.95819
],
[
-5.46821,
-2.95589,
-8.30713
],
[
-3.30381,
-4.24154,
-4.77112
],
[
-6.46521,
-7.82041,
-5.79917
],
[
-7.80477,
-7.59331,
-8.02087
],
[
-6.36124,
-2.87583,
-8.79403
],
[
-5.14611,
-2.02649,
-8.16193
],
[
-3.33959,
-0.768298,
-6.44491
],
[
-2.07609,
-0.422269,
-5.72512
],
[
-1.70953,
0.918177,
-5.89982
],
[
-2.20889,
1.68239,
-6.91566
],
[
-3.26505,
1.34828,
-7.74838
],
[
-3.84813,
0.00180473,
-7.50832
],
[
-4.84728,
-0.313694,
-8.1312
],
[
-1.56665,
-1.20163,
-4.96087
],
[
-4.00928,
2.26354,
-8.70011
],
[
-3.65416,
-1.76608,
-6.26325
],
[
-0.792301,
1.1012,
-5.397
],
[
-1.74085,
2.71066,
-6.88192
],
[
-3.95312,
1.98833,
-9.80889
],
[
-3.68059,
3.27184,
-8.47862
],
[
-5.04602,
2.13786,
-8.47451
],
[
-0.252559,
5.00842,
-4.71381
],
[
0.102446,
4.80228,
-6.02426
],
[
-0.532995,
5.19763,
-7.11521
],
[
-1.62226,
5.94764,
-6.81229
],
[
-2.11303,
6.23354,
-5.47866
],
[
-1.48933,
5.58607,
-4.40978
],
[
-2.5922,
6.49735,
-7.56958
],
[
-3.48812,
7.17472,
-6.71674
],
[
-3.26852,
7.01291,
-5.43297
],
[
-2.13405,
5.73541,
-3.26645
],
[
1.0475,
4.36617,
-6.08299
],
[
-2.74117,
6.25761,
-8.55063
],
[
-4.38734,
7.58951,
-7.15844
],
[
-3.08105,
6.21246,
-3.15474
],
[
-1.69548,
5.47235,
-2.37154
],
[
0.42949,
3.0709,
-2.48563
],
[
0.560793,
1.76139,
-2.91614
],
[
0.339025,
0.961481,
-1.85886
],
[
0.203348,
1.20115,
-0.528204
],
[
0.160149,
2.48689,
-0.11504
],
[
0.0713698,
3.49103,
-1.13754
],
[
-0.344123,
4.65135,
-0.905024
],
[
0.759316,
1.36424,
-4.07629
],
[
0.0664468,
2.8729,
1.31807
],
[
0.45719,
3.72649,
-3.21989
],
[
0.400158,
-0.083616,
-2.23794
],
[
0.208982,
0.299038,
0.170351
],
[
0.928202,
3.57787,
1.49356
],
[
-0.1072,
2.1853,
2.14062
],
[
-0.749435,
3.50489,
1.47608
]
] | [
false,
false,
false
] | [
0,
0,
0
] | 0 | 13016243325064163976738922225605381338005692890571740571961634993495175156651904306432134596598679641469045193286073863546898119718820105460563133729177475 | 1 | FHI-aims | DFT-PBE+MBE | null | [
[
-0.6595203198137323,
3.180050186214933,
-2.386027425332731
],
[
0.6966833568565406,
-0.481137742008252,
1.7088362331795068
],
[
0.07212361124850566,
-2.965293798057635,
0.7309626809899596
],
[
-1.2541722766025671,
2.295756370242866,
-0.36542886992926005
],
[
-1.004247600181888,
-2.607912872171286,
-0.5607368911281808
],
[
2.4292787825631827,
-0.28544724941292793,
1.2512495359996672
],
[
1.3883408140710025,
1.7950440717338862,
-0.7691447744744319
],
[
-2.9713170720894277,
-0.6706302032330642,
-1.1904790807933758
],
[
-0.05314964758680109,
-0.6336406226058583,
-0.5500129482335643
],
[
-1.6350131826991372,
-0.46946846164860234,
-0.7372418032347655
],
[
0.33465466631412605,
0.2579392301035866,
0.3125957803009333
],
[
-0.1816465939060779,
-1.712275006618824,
1.2221218674096386
],
[
1.7612851168472745,
1.3046090658493472,
1.0098979429201353
],
[
0.06303839784029236,
-0.6481329061294365,
-0.039393122814104196
],
[
0.8826893441277452,
1.5444082240092374,
0.34246714327285693
],
[
2.2183080806764064,
0.7009720667323093,
0.38544877577704695
],
[
-3.006719526513872,
0.20132652517928412,
-1.0841979985434116
],
[
1.1601935906292014,
-1.7225045987289738,
0.48461120673068947
],
[
-0.34203090038761697,
2.0875956622888485,
-0.5302909537795744
],
[
1.150822607776283,
-0.8311988071561808,
1.159785968052536
],
[
0.7711612053058094,
1.083773030325186,
1.133112707743281
],
[
-1.196935995864174,
-0.946131028134313,
-0.7815815994731221
],
[
0.6280900173065823,
-0.3641561334797777,
0.44281688339129777
],
[
1.131365134356087,
-0.9960734665966262,
-0.516449131814505
],
[
0.01673377405419992,
0.5107163972788467,
-0.4862373606269617
],
[
-1.001385569324449,
0.324413365895923,
-0.6582107238759343
],
[
-0.5315918768965923,
-0.9103990065202242,
-0.46134636498802123
],
[
0.3936064310028265,
0.3463911610348216,
1.238665273047715
],
[
0.00839776226907718,
0.5276587526728084,
-0.3617858515605713
],
[
-1.0533097473350193,
0.14946088870897964,
0.2729215280012416
],
[
-1.318416196531296,
-0.5021563231688695,
0.9390583427881263
],
[
-1.8139031205202543,
1.6415177982842262,
2.0384684689798664
],
[
-0.8170837913365377,
0.4763329992960663,
-0.6308306286730998
],
[
-0.3856924820409683,
-0.585090171878754,
2.6691993602139945
],
[
0.7167305820897849,
-0.2802682744840801,
-1.0560156674184162
],
[
1.123464194625399,
0.9778258516752566,
-2.277400345061745
],
[
-0.7246835587451537,
0.7713043068486815,
-0.8375256299152773
],
[
-0.6985436769138761,
-0.7654718348740517,
-1.1715072853368662
],
[
1.1363780247669957,
-0.640500823842932,
-1.127050406017978
],
[
-0.6075267592369209,
-0.33706267500372605,
3.2878923762053183
],
[
1.5793640281635055,
-0.9893086663881338,
-0.5610881403697757
],
[
0.0181504359645284,
0.5000488277193007,
0.1221866019196625
],
[
0.022319157364804127,
0.34654857273198075,
0.028551576469709083
],
[
1.883901457036592,
-0.7092025736526419,
-0.9444918650068707
],
[
0.04829720436032471,
-0.1007395834125071,
-0.3323173411138841
],
[
-0.04736617704957897,
-0.7834636015824078,
1.9218970848742916
],
[
-0.4086542086973714,
1.6267696665476343,
-0.19977582482379894
],
[
0.3706212877303171,
-6.450714003940546,
-1.3456445173704785
],
[
0.49560400706948987,
-0.6366023909022688,
0.6074833951330204
],
[
-0.3342552829172016,
-1.1263305618932282,
0.9328746215719017
],
[
-0.5006689344050791,
1.594155524003998,
-1.1068991069353724
],
[
0.7014100441817053,
-1.1561217012729357,
-0.6717359878825294
],
[
-0.15200375976171043,
0.42102902302748374,
0.7678742062301446
],
[
1.5024274350230733,
1.1690572134664827,
-0.10211726099342897
],
[
-0.22696902073882194,
1.9766572752799605,
-1.4024428206594755
],
[
-0.27463787923362704,
2.496796692336406,
1.336399290418872
],
[
-0.12446885470795074,
1.2042168289090838,
-1.0289044296597654
],
[
-0.39833138376383515,
-0.73318725952006,
0.38836197627708885
],
[
0.7304596573847126,
-1.000162701594452,
-0.30388479910938215
],
[
-1.7116722455746056,
1.5283808512075783,
-0.15754482495812822
]
] | null | [] | null | null | null | -50,081.11038 | null | 1.893907 | 6.599987 | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} | MD_8281391655852507181021651 | 2024-08-16T14:12:24 | 3690274285932387174204834013241663114897104319979644325337062832281439155737628289408297663052818366159249681150232681391821170278037678722160986353456371 | PO_3690274285932387174204834 | null | null | null | [
"md22_AT-AT_11401"
] | [
"DS_eqt5dbhsmm68_0"
] | 2023-12-02T04:20:43 | 10199363036727704445935421124947065253738526285722384218547125983797554269005580095415372993806607548470744663227344566588060761768788158136665258986898367 | CO_1019936303672770444593542 | MD22_AT_AT | [
"Stefan Chmiela",
"Valentin Vassilev-Galindo",
"Oliver T. Unke",
"Adil Kabylda",
"Huziel E. Sauceda",
"Alexandre Tkatchenko",
"Klaus-Robert Müller"
] | Dataset containing MD trajectories of AT-AT DNA base pairs from the MD22 benchmark set. {DESC} | [
"C",
"H",
"N",
"O"
] | 4 | 19,999 | 20,001 | 1,200,060 | 0 | 19,999 | 0 | 19,999 | 0 | 19,999 | -50,081.058815 | 0.225768 | 0 | 2023-12-01T23:24:59 | [
[
0,
0,
0
]
] | [
0
] | 2023 | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | CC0-1.0 | {'source-publication': 'https://doi.org/10.1126/sciadv.adf0873', 'source-data': 'http://sgdml.org/', 'other': None} | 10.60732/3e801453 | 10775358422582224270499042887942434282022649429522670162902419769876441891219243980389007507223712799641938009572539669549945113269428991556737039047300460 | DS_eqt5dbhsmm68_0 | MD22_AT_AT__Chmiela-Vassilev-Galindo-Unke-Kabylda-Sauceda-Tkatchenko-Müller__DS_eqt5dbhsmm68_0 |
C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | 4 | 60 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.105848,
-0.790645,
-4.72262
],
[
-0.730704,
-0.373389,
-3.7914
],
[
-0.652682,
-0.59662,
-2.44569
],
[
0.340619,
-1.4753,
-2.21772
],
[
1.24042,
-2.07975,
-3.10523
],
[
1.09072,
-1.63766,
-4.41037
],
[
0.736645,
-1.92958,
-1.01604
],
[
1.74781,
-2.78168,
-1.19744
],
[
2.18903,
-2.88045,
-2.41548
],
[
1.99495,
-2.03885,
-5.3955
],
[
-1.71551,
0.129101,
-4.13351
],
[
0.311724,
-1.61355,
-0.202746
],
[
2.33276,
-3.09211,
-0.303436
],
[
2.56322,
-2.79826,
-5.18575
],
[
1.59745,
-2.10857,
-6.35403
],
[
-0.93203,
-0.530725,
-7.49717
],
[
-2.22419,
-0.0687177,
-7.40309
],
[
-2.83429,
-0.243301,
-8.69606
],
[
-2.14459,
-0.773272,
-9.78621
],
[
-0.975784,
-1.36969,
-9.77869
],
[
-0.318448,
-1.43943,
-8.52623
],
[
0.796467,
-1.9523,
-8.28536
],
[
-2.86001,
0.472938,
-6.49736
],
[
-0.211364,
-1.73187,
-10.9753
],
[
-0.325439,
-0.39172,
-6.6872
],
[
-3.74198,
0.163646,
-8.66225
],
[
-2.644,
-0.432122,
-10.7064
],
[
-0.0470566,
-2.78258,
-11.0067
],
[
0.781886,
-1.27574,
-10.845
],
[
-0.790386,
-1.4515,
-11.9031
],
[
-5.50783,
3.49021,
-5.37296
],
[
-5.21311,
3.1772,
-6.66441
],
[
-6.17342,
2.98751,
-7.58852
],
[
-7.38483,
3.05865,
-7.08362
],
[
-7.81285,
3.45886,
-5.81944
],
[
-6.7641,
3.49295,
-4.87734
],
[
-8.54151,
2.95164,
-7.81361
],
[
-9.55375,
3.21585,
-6.98839
],
[
-9.15357,
3.54073,
-5.78294
],
[
-6.89516,
3.58666,
-3.5555
],
[
-4.1548,
3.09753,
-7.065
],
[
-8.49457,
2.56072,
-8.77075
],
[
-10.5884,
3.17886,
-7.06589
],
[
-7.8594,
3.37433,
-3.181
],
[
-6.00472,
3.21144,
-3.04865
],
[
-3.1268,
2.89796,
-4.25791
],
[
-1.88474,
2.79666,
-4.91886
],
[
-0.857599,
2.78195,
-3.96875
],
[
-1.02625,
2.78749,
-2.59028
],
[
-2.22186,
2.89491,
-1.93324
],
[
-3.40153,
2.79681,
-2.89636
],
[
-4.5268,
2.54784,
-2.43285
],
[
-1.63266,
2.89035,
-6.15349
],
[
-2.40578,
2.70501,
-0.43549
],
[
-4.03994,
2.94228,
-4.8078
],
[
0.0758403,
2.67959,
-4.43508
],
[
-0.119046,
2.72598,
-2.01366
],
[
-1.51824,
2.01218,
-0.0782622
],
[
-3.24107,
1.99017,
-0.3113
],
[
-2.64986,
3.5342,
0.16518
]
] | [
false,
false,
false
] | [
0,
0,
0
] | 0 | 10092092136562497853835472866946485768981876186221576331976191161949432436242314201750525613501996143012919558983292763324834359663427325484257896987240540 | 1 | FHI-aims | DFT-PBE+MBE | null | [
[
-0.09958696553082937,
-0.07295099835092897,
-0.8862018365436932
],
[
-2.228325188677444,
0.5851378723930448,
1.0685132021625674
],
[
0.16987931067161294,
-0.49677483787480586,
-1.2142035820373904
],
[
-0.13991167938902999,
0.7164530518248211,
-0.42979724483618365
],
[
0.356213130568306,
0.024905565977851107,
0.4180160850884705
],
[
1.8841876601223357,
-0.9565557587120158,
-1.574780442381213
],
[
-0.7781775173169254,
0.12523900119322529,
-0.30144947103432485
],
[
2.581916091882881,
-0.5361537806269346,
2.164618983637082
],
[
-1.1781853573375576,
0.29714601736323,
-1.5332809949483452
],
[
-2.516648779102098,
1.827259264521637,
-0.8126302978659468
],
[
1.766519164188076,
-0.4297664563224142,
0.33889090562417507
],
[
-0.7756970905738116,
0.35382680393065635,
2.0955573117649973
],
[
-0.5156338866611738,
-0.28465065082427404,
-0.6442518188303333
],
[
1.2580056633873795,
-1.620915512521054,
0.809720566494217
],
[
0.2674559163456108,
0.42593133497344576,
0.3878147212858633
],
[
0.9529652109090465,
-1.2423078577753648,
-0.2198911317001671
],
[
-0.7786762045117823,
-0.15122537409669476,
-1.5785487830101748
],
[
2.0245052275238753,
-0.7297528224911329,
1.2259769362464015
],
[
-4.021127336239669,
2.717333515543653,
-0.2601872252497934
],
[
1.052485829360908,
-0.6932879475211242,
0.40062100844978654
],
[
1.2099842547278625,
1.3321756266989542,
2.4792038753839356
],
[
-1.510367402447272,
0.4884272478739417,
-0.10929488747105515
],
[
0.9768328136959331,
-0.8552875668729604,
-0.3928579665695023
],
[
-0.3945873270330579,
0.6034115057767547,
-0.9650637958973121
],
[
-0.05793617737534856,
-0.23274078296799092,
0.6322486348706491
],
[
-0.9514257852205755,
0.2655097353625522,
-0.8558686458652283
],
[
0.16241114469785278,
-0.6816360128030348,
-0.07433691511159193
],
[
0.2436013227898945,
-1.2444977450223447,
-0.1169512536557439
],
[
-0.04869875596244419,
0.10473471830486877,
-0.6529463216624024
],
[
0.863812949699817,
-0.0014375980996916865,
0.6666970790092804
],
[
1.3983449128408694,
-0.9767981224128126,
-0.8065636597302537
],
[
-1.199763335438493,
0.5813088220186223,
-0.4634191691544696
],
[
1.6214835822821518,
-0.8335534779979831,
-0.42449424857018014
],
[
-0.3589706539353447,
1.0223824684331162,
-0.45569168583938385
],
[
1.3097520485719576,
-0.5255295751712893,
0.08000156800412643
],
[
0.25593407393922313,
0.6066985048524196,
-0.6291437650313667
],
[
0.9024763847375858,
-1.175570501872352,
-2.2709737848636773
],
[
-0.2111762477392649,
0.49540019578115707,
1.649332009807113
],
[
-0.7037473693819473,
0.1762213108670747,
1.3377002135358897
],
[
-0.25289641846098665,
-0.8745065377217032,
1.7513287185916981
],
[
-0.9579997833719054,
0.24413253306267674,
1.0260120439295959
],
[
-0.484429077494307,
0.47187083300469523,
0.6917962223469438
],
[
-1.785538660158876,
-0.2863049913880817,
-1.4079934259587514
],
[
1.5311127897533159,
0.3354933280835636,
-0.4118262928976998
],
[
-1.3756394680385187,
0.5494492148828565,
-0.33210745885100523
],
[
-0.11152553697570167,
-0.6121667183542845,
-0.6499411892620911
],
[
0.18757750239656207,
1.5013259867839983,
-0.7359799078112582
],
[
0.8368318042528679,
-0.35089972691736626,
-0.5884031894167594
],
[
-0.18201302058403795,
0.3648078959614036,
0.03654084888004267
],
[
-0.5719725304488246,
-0.3293794230746189,
-1.8061756372051687
],
[
1.4826187123612822,
-0.2857009294207464,
1.8719459735911983
],
[
-0.2842382581961794,
0.43569216112043024,
-0.6551709001925027
],
[
-0.9303898584183978,
-0.32001928124767587,
2.759149520934995
],
[
1.3621445589046541,
-3.6085829337813755,
-1.3110746537409257
],
[
0.3681096388323948,
0.28433886291722876,
0.26819007062464784
],
[
-0.9625833691541982,
0.13580293054444878,
0.9422586136559901
],
[
0.5425239674899317,
-0.11569716377093874,
0.060127365545445545
],
[
-1.2158123902921023,
1.8022945499060656,
-0.20381779294837324
],
[
-0.13617239270968184,
0.27770675686667207,
-0.1339339376663332
],
[
0.15017075908983232,
1.3722353858823222,
0.7469987266123989
]
] | null | [] | null | null | null | -50,081.209114 | null | 1.636577 | 4.860151 | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} | MD_8281391655852507181021651 | 2024-08-16T14:58:52 | 12048013411889224637568453958382791057025485239476353963559483696043039328954751321174973872842202413690392463612481993966157259831898007417300094128678850 | PO_1204801341188922463756845 | null | null | null | [
"md22_AT-AT_4466"
] | [
"DS_eqt5dbhsmm68_0"
] | 2023-12-02T04:20:44 | 10199674054743628067438397155403324843129954441843030567959230996839509962062824870480561721340797356660798432537435079918590187551045586432308404830269699 | CO_1019967405474362806743839 | MD22_AT_AT | [
"Stefan Chmiela",
"Valentin Vassilev-Galindo",
"Oliver T. Unke",
"Adil Kabylda",
"Huziel E. Sauceda",
"Alexandre Tkatchenko",
"Klaus-Robert Müller"
] | Dataset containing MD trajectories of AT-AT DNA base pairs from the MD22 benchmark set. {DESC} | [
"C",
"H",
"N",
"O"
] | 4 | 19,999 | 20,001 | 1,200,060 | 0 | 19,999 | 0 | 19,999 | 0 | 19,999 | -50,081.058815 | 0.225768 | 0 | 2023-12-01T23:24:59 | [
[
0,
0,
0
]
] | [
0
] | 2023 | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | CC0-1.0 | {'source-publication': 'https://doi.org/10.1126/sciadv.adf0873', 'source-data': 'http://sgdml.org/', 'other': None} | 10.60732/3e801453 | 10775358422582224270499042887942434282022649429522670162902419769876441891219243980389007507223712799641938009572539669549945113269428991556737039047300460 | DS_eqt5dbhsmm68_0 | MD22_AT_AT__Chmiela-Vassilev-Galindo-Unke-Kabylda-Sauceda-Tkatchenko-Müller__DS_eqt5dbhsmm68_0 |
C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | 4 | 60 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-5.41712,
-3.20102,
-6.82223
],
[
-5.40084,
-3.37864,
-5.51965
],
[
-6.13184,
-4.23568,
-4.75811
],
[
-7.18129,
-4.60799,
-5.53317
],
[
-7.50157,
-4.29088,
-6.95393
],
[
-6.4254,
-3.66874,
-7.59447
],
[
-8.24172,
-5.31916,
-5.11602
],
[
-9.08398,
-5.5188,
-6.23554
],
[
-8.58253,
-4.99434,
-7.32898
],
[
-6.26242,
-3.70036,
-8.93016
],
[
-4.53152,
-2.91876,
-5.02104
],
[
-8.45794,
-5.75528,
-4.22589
],
[
-9.98501,
-6.08437,
-6.23015
],
[
-7.0357,
-3.83454,
-9.6065
],
[
-5.37829,
-3.34436,
-9.26883
],
[
-3.59187,
-1.61615,
-8.19344
],
[
-3.1238,
-0.862021,
-7.21913
],
[
-2.28003,
0.169666,
-7.64732
],
[
-1.70996,
0.264214,
-8.88513
],
[
-2.23106,
-0.605837,
-9.90403
],
[
-3.25355,
-1.63421,
-9.58235
],
[
-3.75064,
-2.42785,
-10.3401
],
[
-3.52225,
-0.884701,
-6.06948
],
[
-1.9803,
-0.315419,
-11.2834
],
[
-4.08022,
-2.42062,
-7.81056
],
[
-1.86808,
0.715828,
-6.8764
],
[
-0.754933,
0.770674,
-9.01228
],
[
-0.962535,
-0.343896,
-11.5139
],
[
-2.30854,
0.614067,
-11.6303
],
[
-2.49704,
-1.09505,
-11.9046
],
[
0.59287,
5.20455,
-3.32965
],
[
1.15541,
5.40783,
-4.56391
],
[
2.12017,
6.26334,
-4.82202
],
[
2.44591,
7.03643,
-3.79453
],
[
1.84628,
6.99661,
-2.49044
],
[
0.958138,
5.95143,
-2.29923
],
[
3.58623,
7.79713,
-3.63413
],
[
3.50957,
8.36159,
-2.36083
],
[
2.56931,
7.90716,
-1.66131
],
[
0.566765,
5.63809,
-0.981515
],
[
0.917427,
4.73301,
-5.26831
],
[
4.12608,
8.19997,
-4.39462
],
[
4.20508,
9.19453,
-2.11295
],
[
0.921546,
6.13323,
-0.171166
],
[
-0.102347,
4.93378,
-0.825818
],
[
-1.2961,
2.60376,
-3.34348
],
[
-1.85065,
1.87701,
-4.37878
],
[
-3.09935,
1.24347,
-4.16419
],
[
-3.68688,
1.22994,
-2.84492
],
[
-3.04801,
1.77593,
-1.77714
],
[
-1.85794,
2.69972,
-2.03145
],
[
-1.27346,
3.4256,
-1.17004
],
[
-1.3504,
1.78729,
-5.48294
],
[
-3.49878,
1.76145,
-0.297612
],
[
-0.537427,
3.34732,
-3.46364
],
[
-3.44618,
0.508595,
-4.81762
],
[
-4.69534,
0.757339,
-2.78542
],
[
-2.76458,
1.03813,
0.0833138
],
[
-4.46909,
1.24617,
-0.195429
],
[
-3.49746,
2.75463,
0.211366
]
] | [
false,
false,
false
] | [
0,
0,
0
] | 0 | 11011429973496836232986920485509170851671585492482313444176967411636940379979081934588859886742217352801813485326196612157688482745858768441583405709911991 | 1 | FHI-aims | DFT-PBE+MBE | null | [
[
-0.48631107960359277,
0.4099677074045203,
-1.1980677989759796
],
[
1.4586340264938642,
-1.116521601590914,
1.5227261720589407
],
[
-0.8553526130288114,
1.0637214686815517,
-1.4846221339614896
],
[
0.004153322806980627,
1.1568892459119764,
-0.5086999664474691
],
[
1.839236430018981,
-0.8422089531365414,
3.0354655909895754
],
[
-0.16238816172278547,
-0.8458341922226311,
-0.20521758622228436
],
[
-2.1143860056786346,
-1.2647444451335317,
-0.9475360251006923
],
[
1.4852509134680483,
0.24033860761241382,
0.20107284517146568
],
[
-1.391003370050499,
0.42175060171638956,
-0.5692666103654276
],
[
-0.39677201058756983,
0.31079486906594167,
-0.7224546438046631
],
[
-0.3376259747133947,
0.008056877048314618,
-0.045973322032291916
],
[
0.47233049250604153,
0.2681215553404849,
0.1518042848837677
],
[
-0.60014185234265,
-0.4897585258636899,
0.35002247109545725
],
[
0.7047750986443915,
-0.008623732614503173,
0.9076497223329266
],
[
0.16466521081860563,
0.24170978057775058,
-0.6732884228021706
],
[
0.2927818539466743,
-1.6866858489070837,
-2.0820320477584024
],
[
0.581291476377062,
2.9905273701173902,
-0.6455527419473512
],
[
1.3775258065581946,
0.22915977526787992,
0.5351477334164408
],
[
-1.8341454842210512,
-3.4224468541984696,
-1.3003116831527983
],
[
-0.30065287244567096,
1.6101395327017567,
2.817621678634555
],
[
1.6927958511466774,
2.5688678330191923,
2.1397409972293118
],
[
-0.910229886515012,
-1.2873111248034006,
-0.9966111814849935
],
[
-0.23743277901003507,
-0.40696691141459934,
1.8826395616130847
],
[
-0.6515196426440728,
-2.3291814215294435,
-1.7564630284935285
],
[
-1.1265734008750714,
-0.561252923964598,
0.30866742612857856
],
[
-0.07553333073820931,
0.16167005216219166,
0.2039335751057878
],
[
-0.3715709616057401,
0.6552966560938145,
-0.0038686808289771337
],
[
2.0898679413332397,
-0.21284663302151577,
-0.6047861478704035
],
[
-0.8924549403261589,
1.8063881213142816,
-0.35355187551192657
],
[
0.4532025862754898,
0.48640214422178396,
0.2201899103760422
],
[
-0.5217612345423276,
-0.9584941341563722,
-1.3998583200670003
],
[
0.5494578877036366,
1.9667876052321858,
4.268029534618477
],
[
0.6645809107389316,
0.40536807690378446,
-1.0871641032502124
],
[
0.06717706791656498,
-0.595679686051279,
1.6013236103787662
],
[
2.3796659112905134,
1.7553485710232835,
-1.3682285426819072
],
[
-0.5718381017267328,
-0.19136925964162993,
3.4308724995863544
],
[
-0.38508495094532097,
0.9438240578068016,
-0.5063452956056669
],
[
2.3311284697945798,
1.256509601802809,
-1.9656081016060898
],
[
-3.071934802369974,
-1.7636137692267362,
1.8324456113481478
],
[
1.024910595690521,
1.1648812502608556,
-1.8837540190833295
],
[
-1.1751932341684166,
-2.2789571163917763,
-2.744544490741275
],
[
0.004071299604452655,
-0.1671209200224962,
-0.032159990283485256
],
[
-0.39899919096390435,
-0.731344285104285,
0.11056675663845955
],
[
0.12333444974991122,
0.2470596100759668,
-0.4788047532184
],
[
-1.0494763605502069,
-1.301239674976271,
-0.027769201307134582
],
[
-0.4958511824617232,
0.9679388359859215,
1.4185786037208863
],
[
-1.5202674273677774,
-0.5745353489893497,
0.026814670652074726
],
[
-0.32405344383354806,
0.4915494633547844,
2.899514788850826
],
[
0.5635512214713294,
-0.15607217998966405,
-1.3604837137252614
],
[
0.32017148925236694,
2.370190854588234,
0.6716579324955082
],
[
1.0112205480891034,
-0.5071475315278278,
0.7732860463969385
],
[
-1.7520225442541077,
-1.5784794004439335,
-1.6249657198253695
],
[
1.191801685962344,
0.1554329930981693,
-1.2737164782305643
],
[
0.031231781639493052,
-0.7448738855212699,
-1.400361343672247
],
[
-0.6512811400726195,
-0.8482018722956034,
-0.29855058068857016
],
[
0.6182550385419278,
0.40254290553466077,
-0.21602001814496116
],
[
0.8545937412105509,
0.10908023515674721,
-0.005622242798919712
],
[
0.06086412167071662,
0.4061625072872433,
0.8960975250538087
],
[
0.014191683555339344,
0.31867846315506954,
-0.049917720923089874
],
[
0.23512624232356252,
-0.719657659103075,
-0.38368906044076084
]
] | null | [] | null | null | null | -50,081.593956 | null | 1.853417 | 4.731409 | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} | MD_8281391655852507181021651 | 2024-08-16T14:24:34 | 6760496947371411870780879030400646278888285598311921415137067152545060107670835423137107613483087354873554952168052497746785375807830248765033976819915705 | PO_6760496947371411870780879 | null | null | null | [
"md22_AT-AT_14612"
] | [
"DS_eqt5dbhsmm68_0"
] | 2023-12-02T04:20:44 | 10200367554751550487256128862548616606885729456883639521596493428230822735257210310936657945167417304915302607151711162170838145885059533855287275364397109 | CO_1020036755475155048725612 | MD22_AT_AT | [
"Stefan Chmiela",
"Valentin Vassilev-Galindo",
"Oliver T. Unke",
"Adil Kabylda",
"Huziel E. Sauceda",
"Alexandre Tkatchenko",
"Klaus-Robert Müller"
] | Dataset containing MD trajectories of AT-AT DNA base pairs from the MD22 benchmark set. {DESC} | [
"C",
"H",
"N",
"O"
] | 4 | 19,999 | 20,001 | 1,200,060 | 0 | 19,999 | 0 | 19,999 | 0 | 19,999 | -50,081.058815 | 0.225768 | 0 | 2023-12-01T23:24:59 | [
[
0,
0,
0
]
] | [
0
] | 2023 | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | CC0-1.0 | {'source-publication': 'https://doi.org/10.1126/sciadv.adf0873', 'source-data': 'http://sgdml.org/', 'other': None} | 10.60732/3e801453 | 10775358422582224270499042887942434282022649429522670162902419769876441891219243980389007507223712799641938009572539669549945113269428991556737039047300460 | DS_eqt5dbhsmm68_0 | MD22_AT_AT__Chmiela-Vassilev-Galindo-Unke-Kabylda-Sauceda-Tkatchenko-Müller__DS_eqt5dbhsmm68_0 |
C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | 4 | 60 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-6.24708,
-1.63522,
-7.23292
],
[
-7.14411,
-1.13894,
-6.30299
],
[
-8.27955,
-1.66989,
-5.92146
],
[
-8.4604,
-2.84409,
-6.55962
],
[
-7.79392,
-3.41478,
-7.53722
],
[
-6.48827,
-2.83089,
-7.83372
],
[
-9.70172,
-3.51135,
-6.46561
],
[
-9.58468,
-4.5031,
-7.46785
],
[
-8.5085,
-4.4519,
-8.1158
],
[
-5.57766,
-3.44072,
-8.61339
],
[
-6.8973,
-0.171602,
-5.87268
],
[
-10.5464,
-3.30958,
-5.93898
],
[
-10.3107,
-5.28386,
-7.6426
],
[
-5.68162,
-4.27866,
-9.14787
],
[
-4.80385,
-2.95641,
-8.97327
],
[
-4.15356,
0.0932096,
-7.79298
],
[
-3.90084,
1.26521,
-7.28819
],
[
-2.76994,
1.9428,
-7.64063
],
[
-2.06536,
1.56771,
-8.77173
],
[
-2.54449,
0.532617,
-9.56047
],
[
-3.5908,
-0.35566,
-8.97866
],
[
-3.79821,
-1.47121,
-9.48485
],
[
-4.72098,
1.7309,
-6.42638
],
[
-1.5849,
-0.0834438,
-10.5157
],
[
-4.92357,
-0.585912,
-7.44614
],
[
-2.57312,
2.79735,
-6.92425
],
[
-0.942079,
1.82247,
-8.84484
],
[
-0.89611,
0.606103,
-10.8497
],
[
-2.12028,
-0.67095,
-11.2892
],
[
-1.10847,
-0.797554,
-9.85275
],
[
1.51453,
3.29151,
-2.73722
],
[
1.8677,
3.371,
-4.03798
],
[
3.12263,
3.50873,
-4.53972
],
[
4.00923,
3.38826,
-3.52468
],
[
3.69826,
3.3721,
-2.13083
],
[
2.40703,
3.42083,
-1.67693
],
[
5.38373,
3.51522,
-3.53905
],
[
5.87458,
3.52523,
-2.23977
],
[
4.85909,
3.35338,
-1.41936
],
[
1.98971,
3.65268,
-0.438354
],
[
1.01245,
3.40438,
-4.71681
],
[
5.95904,
3.69167,
-4.36765
],
[
6.90998,
3.66624,
-2.01247
],
[
2.73265,
3.82978,
0.31748
],
[
0.987225,
3.74101,
-0.224881
],
[
-1.56491,
2.87081,
-3.05679
],
[
-2.31781,
2.9684,
-4.23653
],
[
-3.67345,
2.9139,
-4.14191
],
[
-4.2091,
2.48836,
-2.9593
],
[
-3.52004,
2.2463,
-1.83244
],
[
-2.13826,
2.50758,
-1.783
],
[
-1.43951,
2.61016,
-0.770924
],
[
-1.759,
3.02716,
-5.34828
],
[
-4.22445,
1.64694,
-0.67473
],
[
-0.603227,
3.16412,
-3.04422
],
[
-4.1034,
2.5801,
-5.00095
],
[
-5.30199,
2.13486,
-3.16747
],
[
-4.49348,
0.582581,
-0.753173
],
[
-5.21523,
2.3159,
-0.587774
],
[
-3.7178,
1.75164,
0.258677
]
] | [
false,
false,
false
] | [
0,
0,
0
] | 0 | 3061326357406757395565164802865061835739556546057188845361120633577594428130477932654894294676886957610625801282544284586474567156486127251771777064259076 | 1 | FHI-aims | DFT-PBE+MBE | null | [
[
-0.02727185839949868,
-0.1410027202431689,
0.5973622132826218
],
[
0.8665622338871146,
0.02111428573792614,
-0.9789793368390125
],
[
0.5134613450557541,
-0.3871156919309857,
0.29629868277301236
],
[
-4.685274605939595,
2.0914637403567813,
2.9950762646165625
],
[
3.3722138762400222,
-1.031575658460042,
-2.8627550379742925
],
[
-1.265425261564771,
-0.43456469441901485,
0.3009304027106347
],
[
0.8804560927768647,
-1.5096865860160325,
-1.3197908386249448
],
[
-2.750212179121083,
0.3405643263936989,
2.0024285622280833
],
[
3.124765290152067,
-0.2178950819976228,
-1.4277717937478116
],
[
-0.6850791226527418,
-0.2612461766670458,
0.4316302455080617
],
[
0.30377552156755266,
0.185889771472751,
-0.09255894521166019
],
[
0.3918172280758881,
0.2403559532539741,
0.14115145911954796
],
[
-0.5305901660964885,
0.06974335558540208,
0.1374646430059195
],
[
-1.1788965286415274,
-0.7018133303479808,
0.17627204686863843
],
[
1.5488617174798283,
1.7871344591824179,
-0.16687244370714582
],
[
-0.4112343728794567,
-3.4526759710275723,
-2.396430473858483
],
[
-1.5457351655885958,
2.8087840742596137,
2.9432301419930136
],
[
0.3666716851470511,
1.8940486573493305,
0.6905429997442166
],
[
0.8117369973255946,
-0.8823901318108311,
0.3796444904699526
],
[
0.28347374904441197,
0.6984396030645147,
1.4406682782478482
],
[
1.3187631093625007,
0.4423615603003415,
-1.1084949059589144
],
[
-0.2795453948720572,
0.2564574786733033,
0.42572752368511296
],
[
1.099193305672237,
-0.004154797186513248,
-0.25806281779970325
],
[
-2.336960941769209,
-1.9889076346318781,
0.7030752257714882
],
[
-0.07031489447481191,
0.5270690008597604,
0.038832294858357826
],
[
0.20230178387600847,
-2.0945946286584043,
-1.5383936227982253
],
[
-1.9069624874909272,
0.36501647730116543,
-0.0065407812477420784
],
[
1.579385710215456,
1.5034378186439568,
-1.1419763305805624
],
[
0.4353279026476653,
0.41550703803678213,
0.04615718583283043
],
[
0.7056900812366939,
-0.699272193859406,
-0.24604055363430283
],
[
-0.8080770669563845,
0.5452168783421586,
0.7911086931000824
],
[
0.8826199615615044,
0.2204752461797081,
1.0367966965696733
],
[
-0.05620291414244186,
-0.5833772897746806,
0.5381095017128513
],
[
-0.5694357303706399,
0.9748510741476759,
0.29590970676102407
],
[
2.5006257427108283,
-0.7690970739601414,
-0.5785595378313247
],
[
-1.8152734262035128,
-0.2749136749344348,
-2.975289224006722
],
[
0.8716705253266044,
0.28498151893703555,
-1.0344290164967012
],
[
-2.454512354622938,
-0.5857146149749226,
-0.7741099643710498
],
[
1.1006069754593966,
0.8795844742884628,
1.868780394006455
],
[
0.884432581104549,
0.3635733199233537,
2.206361270051793
],
[
0.19098939009146074,
-0.15960158440613334,
-0.27804629780021367
],
[
-0.4272439663985167,
-0.15729808320693384,
0.17901222459411686
],
[
0.5077676382136063,
-0.13680724319078652,
0.19273522891449865
],
[
-1.6375413099565415,
-0.4512035010856724,
-1.5668621570089647
],
[
0.5303126358315248,
-0.20370244443199767,
-0.18615342522446657
],
[
-2.6522526684096426,
-0.29615948399949144,
0.049411228189530955
],
[
2.0644348943955415,
-0.17150893369619727,
-0.30036146566745897
],
[
0.8761457008491457,
-0.007202821021992435,
1.3207318396795877
],
[
-2.61257017693021,
-1.2784908660700198,
-1.5582023454600162
],
[
-1.1621406388943383,
-1.0479369348617358,
0.270324018177596
],
[
2.236958981764052,
1.976908787082584,
-0.4464768137605078
],
[
-0.09284991834883317,
-0.5604767065047773,
-0.07241501802671764
],
[
0.06443602290900848,
0.5468170137760905,
0.07810352117639745
],
[
-2.8891074039146827,
1.5410865336504522,
0.2587124120761342
],
[
1.174338961321575,
0.022630771815433787,
0.019211642315183717
],
[
-0.7686894513834758,
-0.04419409284925057,
-1.092771081884559
],
[
1.6579831485352812,
0.8178730180275287,
1.0165760149208267
],
[
-0.049644960709555146,
0.14104434978291347,
-0.3576992184089793
],
[
1.6168392867543986,
-1.7278427199191368,
0.1841981377795888
],
[
0.7044368586339668,
0.299999809040928,
0.7134826107076304
]
] | null | [] | null | null | null | -50,081.276968 | null | 1.830225 | 5.941086 | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} | MD_8281391655852507181021651 | 2024-08-16T14:35:08 | 5612123033747893966239441758044028707143222394507550511780869079176359124247550248046058199359083679870281132124644569873677227966029758027913205058974891 | PO_5612123033747893966239441 | null | null | null | [
"md22_AT-AT_17116"
] | [
"DS_eqt5dbhsmm68_0"
] | 2023-12-02T04:20:44 | 10212796812669021169209156119553573713466402689749971543388831134232961347662984286200115863684814017489324267713300722542369253185504610643995157747669668 | CO_1021279681266902116920915 | MD22_AT_AT | [
"Stefan Chmiela",
"Valentin Vassilev-Galindo",
"Oliver T. Unke",
"Adil Kabylda",
"Huziel E. Sauceda",
"Alexandre Tkatchenko",
"Klaus-Robert Müller"
] | Dataset containing MD trajectories of AT-AT DNA base pairs from the MD22 benchmark set. {DESC} | [
"C",
"H",
"N",
"O"
] | 4 | 19,999 | 20,001 | 1,200,060 | 0 | 19,999 | 0 | 19,999 | 0 | 19,999 | -50,081.058815 | 0.225768 | 0 | 2023-12-01T23:24:59 | [
[
0,
0,
0
]
] | [
0
] | 2023 | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | CC0-1.0 | {'source-publication': 'https://doi.org/10.1126/sciadv.adf0873', 'source-data': 'http://sgdml.org/', 'other': None} | 10.60732/3e801453 | 10775358422582224270499042887942434282022649429522670162902419769876441891219243980389007507223712799641938009572539669549945113269428991556737039047300460 | DS_eqt5dbhsmm68_0 | MD22_AT_AT__Chmiela-Vassilev-Galindo-Unke-Kabylda-Sauceda-Tkatchenko-Müller__DS_eqt5dbhsmm68_0 |
C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | 4 | 60 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-5.53195,
-3.30885,
-7.193
],
[
-6.09895,
-3.80369,
-6.09571
],
[
-7.25916,
-4.44028,
-5.91865
],
[
-7.86797,
-4.64879,
-7.04991
],
[
-7.53364,
-4.04692,
-8.31181
],
[
-6.30114,
-3.25354,
-8.37661
],
[
-9.0631,
-5.32115,
-7.36972
],
[
-9.26663,
-5.17661,
-8.67508
],
[
-8.44221,
-4.36097,
-9.28376
],
[
-5.99279,
-2.47219,
-9.44762
],
[
-5.43929,
-3.63692,
-5.22321
],
[
-9.65953,
-5.7237,
-6.63407
],
[
-10.1563,
-5.62978,
-8.98301
],
[
-6.50957,
-2.65373,
-10.2718
],
[
-5.04851,
-2.1041,
-9.54403
],
[
-3.16067,
-1.96837,
-6.85662
],
[
-2.9443,
-1.17284,
-5.75501
],
[
-1.71361,
-0.583108,
-5.68763
],
[
-0.997928,
-0.283953,
-6.74638
],
[
-1.41619,
-0.706235,
-8.00716
],
[
-2.56268,
-1.62023,
-8.06032
],
[
-3.0078,
-2.05558,
-9.18158
],
[
-3.74401,
-1.28308,
-4.78364
],
[
-0.778605,
-0.0979925,
-9.2406
],
[
-4.15933,
-2.41177,
-6.75285
],
[
-1.51953,
-0.142212,
-4.77798
],
[
-0.118747,
0.296328,
-6.56633
],
[
-0.268497,
0.863764,
-8.99008
],
[
-1.51508,
0.185311,
-9.97806
],
[
-0.169971,
-0.807006,
-9.79995
],
[
-0.220467,
4.90326,
-4.10315
],
[
-0.634987,
4.71174,
-5.35208
],
[
-1.08107,
5.68062,
-6.1978
],
[
-1.02472,
6.90652,
-5.73404
],
[
-0.55846,
7.26504,
-4.43894
],
[
0.0016523,
6.22086,
-3.64087
],
[
-1.41189,
8.07344,
-6.33417
],
[
-1.32963,
9.06408,
-5.33076
],
[
-0.776554,
8.59464,
-4.22859
],
[
0.674551,
6.33033,
-2.45768
],
[
-0.79268,
3.70552,
-5.65356
],
[
-2.03546,
8.15079,
-7.14512
],
[
-1.34605,
10.1043,
-5.63852
],
[
0.642687,
7.10484,
-1.79423
],
[
0.900773,
5.39058,
-2.0539
],
[
0.120144,
2.73395,
-2.04379
],
[
-0.679126,
1.66599,
-2.6211
],
[
-0.910403,
0.771182,
-1.53388
],
[
-0.0748778,
0.678902,
-0.45312
],
[
0.713511,
1.64364,
0.0376663
],
[
0.882793,
2.75499,
-0.851404
],
[
1.56991,
3.7252,
-0.686548
],
[
-1.00455,
1.37143,
-3.74476
],
[
1.3449,
1.43783,
1.45057
],
[
0.38654,
3.38823,
-2.75222
],
[
-1.57445,
-0.0190848,
-1.69352
],
[
-0.33292,
-0.0253493,
0.339329
],
[
2.46667,
1.56462,
1.55141
],
[
1.2324,
0.547124,
2.1683
],
[
1.07926,
2.35448,
2.02346
]
] | [
false,
false,
false
] | [
0,
0,
0
] | 0 | 2446233099188941932525761713999511238511918333816945462240246181916362829210700653139932331455210908710122974223436501698520617379535291439831303929692638 | 1 | FHI-aims | DFT-PBE+MBE | null | [
[
-1.4672938380428124,
0.9758788034101201,
-2.330543054391922
],
[
0.7751637120958342,
-0.07170601492794293,
1.0002364205710832
],
[
0.6742207510360334,
-0.3138234180823591,
1.4115796373513305
],
[
-1.0602133126759936,
0.8628415937724437,
-2.875222217845713
],
[
1.795109117889737,
0.6134979963440327,
0.5862349842217297
],
[
-0.8670999487754819,
-0.9936537495989732,
1.460026014229073
],
[
1.7200154991650798,
-0.008846233831617117,
3.4453040733644715
],
[
-0.729965306600246,
0.7351950175306574,
-0.3489878035763892
],
[
0.2757440975241312,
-0.30113638220416256,
-0.664103905596025
],
[
0.4856866365074242,
-0.5536772150131642,
1.7108309819589342
],
[
-0.5439506465082612,
-0.25618255025457354,
0.015204799114768904
],
[
0.22907564890631277,
-0.04103939765458632,
-0.7352947549696288
],
[
-1.239831767442641,
-0.5241202417945199,
-1.4821460436287657
],
[
-0.6227995966307099,
-0.17798796445998488,
-0.9508967431529882
],
[
0.4562033822654109,
-0.0754747891979435,
0.1608851618815909
],
[
-0.4697806831966866,
1.2299274061117453,
0.17749708280383017
],
[
-1.5060526741091629,
-2.591291411146189,
2.285552796595056
],
[
-1.09649605840962,
0.3010656987148046,
2.917961878650138
],
[
-0.012063633520521632,
-0.459720211091749,
-3.2543979423524996
],
[
0.6151631779338155,
0.7614389732112965,
0.9550813791793955
],
[
-0.7158936548845034,
-0.540646301791036,
-2.9131050990132716
],
[
0.5643404481623201,
0.6528205657610906,
1.9145728877254813
],
[
1.3462342691835263,
0.9864422991203046,
-0.9954837147835782
],
[
-0.17207353432898295,
0.07862866047463364,
0.46778159800686925
],
[
0.9861430868033905,
-0.09181828631703806,
-1.4324898082521964
],
[
0.05645095681675325,
0.10017194729244837,
-0.2898504405229942
],
[
0.5595183598085741,
0.5406072740975255,
-0.06512637944310593
],
[
0.1406510373605351,
-0.8157395041156194,
-0.06478944035579833
],
[
-0.8044128001767843,
0.09052907150807343,
-0.21995921334329105
],
[
0.5943353988303605,
-0.08524602272986417,
0.07982941251164108
],
[
1.589233698211281,
1.518645609881895,
0.7841444180136471
],
[
-1.1000128872359582,
2.373304397248297,
0.19122529081667997
],
[
0.2141956902938632,
-1.5847411770471793,
-0.9240326807865709
],
[
0.4719272063397659,
-0.48458952467873917,
0.9491014692515037
],
[
-0.03341286597338118,
-0.5700168093629078,
0.008748404413217378
],
[
-1.0777627655245638,
-0.892975309572966,
-0.3947980765780148
],
[
-0.8668961374871491,
0.7203644939966545,
0.37134243277818396
],
[
1.1824784036237161,
-0.8734007530722382,
-0.5943570808823109
],
[
0.18566210992727283,
1.1414776433857055,
0.29826437760282626
],
[
-0.09202946950303398,
-1.4056647735792893,
-0.036028675448872775
],
[
0.020334512421585675,
-1.0061903120366347,
-0.3789255136272807
],
[
0.4641476860999995,
-0.20930812214322733,
0.22973218143936772
],
[
-0.5152913102403592,
0.15483760395161417,
0.34426024896914653
],
[
-0.19414456229126792,
-0.019902996223670873,
-0.643796495739377
],
[
-0.011171417082766923,
1.0750915367242873,
-0.009387721397023825
],
[
-1.653061322742564,
-2.4287237220332547,
-1.7347419488497213
],
[
1.881052435410323,
-0.532966518990241,
3.877102137954629
],
[
-0.6111216434502802,
-1.2215147699550304,
-0.8079252925927325
],
[
-1.9893672941332246,
-0.2591872490138457,
1.5041446535375367
],
[
1.262580576348892,
-1.2806590712650494,
1.046263080451173
],
[
-0.7918805741495129,
-0.3897088653442412,
-0.2798771302668967
],
[
1.6150049851594033,
2.1186790519647936,
0.5735553202411963
],
[
-0.24667843960268057,
1.10234587602581,
-0.8860413893592611
],
[
1.4195933237521603,
1.4857105729693945,
0.7439892578016978
],
[
0.2024041231612139,
1.236904690429351,
-0.7622889096477481
],
[
0.8134758978920084,
0.8090180680110274,
-0.10846793400967084
],
[
-0.211914738428692,
-0.8135019163543487,
-0.6927719146847071
],
[
-0.6504225308153878,
-0.1259818282930424,
-1.0255263659659093
],
[
-0.8893413976660962,
0.7332262872135705,
-1.6709967161158494
],
[
-0.3537253319275289,
-0.3975005275330998,
0.06192480765212514
]
] | null | [] | null | null | null | -50,080.921806 | null | 1.653308 | 4.342158 | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} | MD_8281391655852507181021651 | 2024-08-16T14:12:44 | 406476048640091218045781986074327642734560166114010263180660601532444424242139296400212129282460791551642840681788268784528891319379481545862250542600443 | PO_4064760486400912180457819 | null | null | null | [
"md22_AT-AT_13394"
] | [
"DS_eqt5dbhsmm68_0"
] | 2023-12-02T04:20:44 | 10215565330493478947796336887372531312248329218079858812842779703672941294931578885952807706235793726960626147355175396944051951443953030901852769863100845 | CO_1021556533049347894779633 | MD22_AT_AT | [
"Stefan Chmiela",
"Valentin Vassilev-Galindo",
"Oliver T. Unke",
"Adil Kabylda",
"Huziel E. Sauceda",
"Alexandre Tkatchenko",
"Klaus-Robert Müller"
] | Dataset containing MD trajectories of AT-AT DNA base pairs from the MD22 benchmark set. {DESC} | [
"C",
"H",
"N",
"O"
] | 4 | 19,999 | 20,001 | 1,200,060 | 0 | 19,999 | 0 | 19,999 | 0 | 19,999 | -50,081.058815 | 0.225768 | 0 | 2023-12-01T23:24:59 | [
[
0,
0,
0
]
] | [
0
] | 2023 | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | CC0-1.0 | {'source-publication': 'https://doi.org/10.1126/sciadv.adf0873', 'source-data': 'http://sgdml.org/', 'other': None} | 10.60732/3e801453 | 10775358422582224270499042887942434282022649429522670162902419769876441891219243980389007507223712799641938009572539669549945113269428991556737039047300460 | DS_eqt5dbhsmm68_0 | MD22_AT_AT__Chmiela-Vassilev-Galindo-Unke-Kabylda-Sauceda-Tkatchenko-Müller__DS_eqt5dbhsmm68_0 |
C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | 4 | 60 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.727111,
-3.14851,
-4.43891
],
[
0.575251,
-3.18779,
-3.96252
],
[
1.02727,
-4.19013,
-3.16973
],
[
0.25901,
-5.33417,
-3.11454
],
[
-0.969244,
-5.42913,
-3.7738
],
[
-1.43253,
-4.27985,
-4.59472
],
[
0.262459,
-6.51621,
-2.34986
],
[
-0.89261,
-7.20043,
-2.67183
],
[
-1.72172,
-6.58784,
-3.4477
],
[
-2.67189,
-4.34852,
-5.18617
],
[
1.19953,
-2.28401,
-3.92447
],
[
1.17482,
-6.83609,
-1.88027
],
[
-1.13259,
-8.21414,
-2.14636
],
[
-3.281,
-5.01712,
-4.76102
],
[
-3.12707,
-3.47803,
-5.72212
],
[
-1.91796,
-0.673833,
-5.91666
],
[
-0.772269,
0.017361,
-6.21953
],
[
-1.08319,
1.09036,
-7.13622
],
[
-2.33223,
1.25849,
-7.74626
],
[
-3.34947,
0.351435,
-7.63193
],
[
-3.14007,
-0.786565,
-6.62775
],
[
-3.8914,
-1.73202,
-6.40679
],
[
0.307791,
-0.388654,
-5.70299
],
[
-4.73784,
0.491833,
-8.20825
],
[
-1.71214,
-1.35937,
-5.16498
],
[
-0.289844,
1.71282,
-7.33283
],
[
-2.56823,
2.2894,
-8.15889
],
[
-4.71043,
1.34027,
-8.94894
],
[
-5.3809,
0.848511,
-7.37637
],
[
-5.0634,
-0.395007,
-8.71555
],
[
-3.87537,
5.33498,
-5.62066
],
[
-3.13626,
6.4047,
-5.89413
],
[
-3.36387,
7.45257,
-6.64001
],
[
-4.61938,
7.39137,
-7.1337
],
[
-5.59152,
6.33008,
-7.07896
],
[
-5.10036,
5.20655,
-6.23385
],
[
-5.19685,
8.21452,
-8.11906
],
[
-6.32825,
7.57989,
-8.60893
],
[
-6.54874,
6.46748,
-7.99709
],
[
-5.8611,
4.16539,
-6.22835
],
[
-2.15846,
6.33168,
-5.34716
],
[
-4.77278,
9.05442,
-8.4579
],
[
-6.88158,
7.8096,
-9.52804
],
[
-6.78688,
4.05525,
-6.73877
],
[
-5.60306,
3.33234,
-5.68902
],
[
-2.58476,
2.80155,
-4.51531
],
[
-1.34168,
3.41788,
-4.12443
],
[
-0.776107,
2.82576,
-2.98963
],
[
-1.41305,
1.75527,
-2.4038
],
[
-2.5945,
1.20495,
-2.78798
],
[
-3.26413,
1.8311,
-3.84494
],
[
-4.40484,
1.6602,
-4.26415
],
[
-0.848127,
4.42031,
-4.7283
],
[
-3.03036,
-0.0275808,
-2.12715
],
[
-3.11693,
3.25777,
-5.28381
],
[
-0.134753,
3.53353,
-2.53476
],
[
-0.777625,
1.29924,
-1.68687
],
[
-2.5782,
-0.888038,
-2.5711
],
[
-4.16901,
-0.116813,
-2.01356
],
[
-2.71194,
-0.000424016,
-1.03347
]
] | [
false,
false,
false
] | [
0,
0,
0
] | 0 | 1932202659477851914534200815424117260907432589937165218003280119755629341422826132739553314610572136675356849895460688351624014123674352509432950909002777 | 1 | FHI-aims | DFT-PBE+MBE | null | [
[
1.2452739624821654,
0.5433045213601424,
-1.7483365954225571
],
[
-1.9518573442592115,
-1.6953413240456423,
2.0257497773058226
],
[
0.7163403051546796,
-1.054532615065016,
-0.3965929168384604
],
[
-1.4189125073209208,
1.2391249325490612,
-0.6046213642755812
],
[
-1.7959633907365788,
1.0199367329731228,
-1.5663721426348882
],
[
-0.1715566342104879,
-0.9858005103825759,
2.441598524481341
],
[
2.91227684462877,
0.5456331737396042,
0.3567040122244607
],
[
0.05267611157220661,
-2.9290153887343995,
2.5011374391368557
],
[
0.9583510326135003,
1.4614223383746723,
-1.188965673567245
],
[
0.3905280132669234,
2.740806504985044,
-1.2749697008332914
],
[
-0.4683843590510875,
-0.08408733387364033,
-0.45746527768891815
],
[
-2.0845731842469766,
0.2293553473764716,
-0.7184131093211279
],
[
0.5709448011863806,
1.8034133437867006,
-0.9462307655732844
],
[
-0.5133962988999032,
-0.5830043584811354,
-0.029390064782730957
],
[
1.202039950893274,
-1.9551096520517561,
1.6272336624593706
],
[
-0.8382237919880768,
-0.5301218337743621,
0.3526017679954646
],
[
0.6293996132443803,
-0.5901464263935632,
0.07263140490518159
],
[
1.1578562654289595,
-0.5466825850539986,
0.7437941193341451
],
[
-0.3884703865368403,
0.688374794549187,
0.429896548634116
],
[
0.31323800267970114,
-1.1232213556435557,
1.3099732055018505
],
[
1.107952854660157,
0.9662779908065288,
-0.7752027397893447
],
[
-0.24016341663265542,
0.13355146626993,
-0.05834466723409216
],
[
-1.7175871093466466,
2.2959211538376882,
-1.5986437087577094
],
[
1.1068253879587415,
2.28363176679226,
0.18216913135808008
],
[
-0.11706009755653438,
-0.4267257653569046,
-0.46475911996499786
],
[
-0.5773540157428881,
-0.14803811246000118,
-0.058118740252770064
],
[
0.7144279481726634,
-1.2593542870186878,
0.004874645647673485
],
[
-0.12223647063914819,
-0.6407523356455554,
0.38244234245361886
],
[
-0.24604142091638084,
-0.6006752308206272,
-0.3937525680329715
],
[
-0.4530334662702775,
-0.6623042952841502,
-0.018286035517425553
],
[
-2.354167818196965,
-1.5561642325766885,
-0.7026849488363827
],
[
2.1061988628622026,
-0.5738068320438198,
1.7696110247961883
],
[
-1.20248660116345,
1.07673503626212,
-0.4677946072380394
],
[
-1.6157681933880537,
-0.28039489766746983,
-1.6852635062991446
],
[
3.952716125926093,
-0.3551684893053407,
2.4460953820558324
],
[
0.48491041904760357,
4.366808626893637,
-1.8461660138222955
],
[
0.3185600791514209,
-0.44164171617559167,
0.2679441961555315
],
[
0.5122384773257574,
0.9171768159598871,
-0.7483343410125373
],
[
-1.5957166317444194,
-1.717626137040157,
0.23800865430983498
],
[
-2.490586952657841,
-4.1749311399542925,
0.45970720186057884
],
[
-0.5432654936666319,
0.32446453553852567,
-0.6829542815616129
],
[
0.20478871523470754,
0.5219260181371499,
-0.3127497228697804
],
[
0.281358014415102,
0.6593078357046194,
0.43848480941162854
],
[
1.7552748520466523,
0.8591469721201132,
0.7269905290726653
],
[
0.09974090809967645,
0.1401900769360718,
0.03640329794246999
],
[
2.9874745372027887,
1.8743309993057309,
-0.3334755963290689
],
[
-0.6630414850504605,
1.7183763360376374,
-1.9610808891588676
],
[
-0.27356244945689234,
1.7968003179418603,
-0.9009976687945757
],
[
0.6582931156733454,
0.4399158248403481,
-0.1409055846504316
],
[
1.6083876229041727,
-0.017892636366839368,
1.1040630945402736
],
[
-1.3612816132370325,
0.9854015606266904,
-1.5042660730284583
],
[
-1.502709301698427,
-1.1511608477867077,
0.1089327972034852
],
[
-0.9940873906379791,
-2.58258389908295,
1.6480354231004855
],
[
-1.8976348687419098,
0.10501008036463755,
2.634057090412954
],
[
0.5431744290484406,
0.1983968463197601,
0.6798797665950607
],
[
-0.5828135564239729,
-1.6032186217192221,
-0.26300892749060495
],
[
0.22414341572865928,
-0.535659429842468,
1.1184079401105897
],
[
0.03221662380317942,
-0.9855793534526829,
-0.4620662091127711
],
[
1.3549764725298863,
-0.016681216760272403,
-0.7193931380692813
],
[
-0.020629691876837015,
-0.1273230800266878,
-1.0778061296284644
]
] | null | [] | null | null | null | -50,080.509582 | null | 1.92777 | 4.883073 | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} | MD_8281391655852507181021651 | 2024-08-16T14:43:52 | 11756895900112032988050679784506868509292818098028841888089510614490505190584053865813036859323492563227906696771184710465551986436870544423689681343455775 | PO_1175689590011203298805067 | null | null | null | [
"md22_AT-AT_7419"
] | [
"DS_eqt5dbhsmm68_0"
] | 2023-12-02T04:20:44 | 10228584234658371576247071025858426241690724753754655505498959515031007313477709323326557388074270528505203916594774560087269699751246470880526054549576731 | CO_1022858423465837157624707 | MD22_AT_AT | [
"Stefan Chmiela",
"Valentin Vassilev-Galindo",
"Oliver T. Unke",
"Adil Kabylda",
"Huziel E. Sauceda",
"Alexandre Tkatchenko",
"Klaus-Robert Müller"
] | Dataset containing MD trajectories of AT-AT DNA base pairs from the MD22 benchmark set. {DESC} | [
"C",
"H",
"N",
"O"
] | 4 | 19,999 | 20,001 | 1,200,060 | 0 | 19,999 | 0 | 19,999 | 0 | 19,999 | -50,081.058815 | 0.225768 | 0 | 2023-12-01T23:24:59 | [
[
0,
0,
0
]
] | [
0
] | 2023 | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | CC0-1.0 | {'source-publication': 'https://doi.org/10.1126/sciadv.adf0873', 'source-data': 'http://sgdml.org/', 'other': None} | 10.60732/3e801453 | 10775358422582224270499042887942434282022649429522670162902419769876441891219243980389007507223712799641938009572539669549945113269428991556737039047300460 | DS_eqt5dbhsmm68_0 | MD22_AT_AT__Chmiela-Vassilev-Galindo-Unke-Kabylda-Sauceda-Tkatchenko-Müller__DS_eqt5dbhsmm68_0 |
C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | 4 | 60 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-6.29069,
-1.62181,
-7.06223
],
[
-7.19477,
-1.2365,
-6.2402
],
[
-8.29191,
-1.78969,
-5.78285
],
[
-8.43533,
-3.03711,
-6.2863
],
[
-7.58135,
-3.6818,
-7.09902
],
[
-6.34223,
-3.00415,
-7.4854
],
[
-9.53567,
-3.91225,
-6.17941
],
[
-9.2674,
-4.94382,
-7.0849
],
[
-7.99965,
-4.9406,
-7.52277
],
[
-5.37126,
-3.47292,
-8.28301
],
[
-6.96489,
-0.166375,
-5.97781
],
[
-10.4217,
-3.8399,
-5.70863
],
[
-9.93498,
-5.76024,
-7.28872
],
[
-5.44045,
-4.31802,
-8.75119
],
[
-4.62865,
-2.85543,
-8.70088
],
[
-4.46937,
0.243985,
-8.3957
],
[
-4.26379,
1.27277,
-7.51498
],
[
-3.29088,
2.15711,
-7.86001
],
[
-2.298,
1.75311,
-8.75885
],
[
-2.33011,
0.740333,
-9.62749
],
[
-3.42485,
-0.230741,
-9.29323
],
[
-3.38072,
-1.38411,
-9.76971
],
[
-4.98602,
1.36625,
-6.48695
],
[
-1.62704,
0.777395,
-10.9309
],
[
-5.06793,
-0.459091,
-7.95266
],
[
-3.223,
3.0037,
-7.30158
],
[
-1.4973,
2.39596,
-8.9332
],
[
-0.713534,
1.37416,
-10.8617
],
[
-2.24964,
1.14403,
-11.7919
],
[
-1.26156,
-0.202213,
-11.1795
],
[
1.57835,
3.6829,
-3.54492
],
[
2.49663,
3.69019,
-4.56408
],
[
3.76267,
3.33359,
-4.52436
],
[
4.29495,
3.31503,
-3.29339
],
[
3.59595,
3.64809,
-2.11222
],
[
2.15618,
3.62456,
-2.35616
],
[
5.55125,
3.11012,
-2.88148
],
[
5.55404,
3.19299,
-1.52961
],
[
4.38581,
3.54705,
-0.941886
],
[
1.40196,
3.46578,
-1.23262
],
[
2.15392,
3.84738,
-5.57984
],
[
6.37348,
2.9926,
-3.48709
],
[
6.48367,
3.07731,
-0.973738
],
[
1.77084,
3.51613,
-0.206803
],
[
0.324673,
3.37137,
-1.30694
],
[
-1.70091,
3.24861,
-3.13342
],
[
-2.5005,
2.98835,
-4.34553
],
[
-3.60095,
2.11288,
-4.12609
],
[
-4.11576,
1.86077,
-2.87376
],
[
-3.48371,
2.3171,
-1.77697
],
[
-2.1428,
2.85692,
-1.85763
],
[
-1.41804,
2.91702,
-0.83774
],
[
-2.26984,
3.47895,
-5.41601
],
[
-4.02883,
1.91859,
-0.367498
],
[
-0.808108,
3.79569,
-3.30511
],
[
-4.15614,
1.8549,
-5.01843
],
[
-5.02557,
1.38184,
-2.90053
],
[
-4.9381,
2.37463,
-0.19017
],
[
-3.37928,
2.34023,
0.444353
],
[
-4.20714,
0.903071,
-0.18092
]
] | [
false,
false,
false
] | [
0,
0,
0
] | 0 | 8375821869825721018687957053068602474860230895185925823725262262890714944319144279406309452464090554529378036439397456867325260514554243535686663106865650 | 1 | FHI-aims | DFT-PBE+MBE | null | [
[
2.6027872350902364,
-4.605007649619597,
-2.757692487043935
],
[
-0.5073253243538202,
3.6476886826789308,
1.4120653153150171
],
[
-1.1228267422980605,
-1.2319048092496125,
0.4341223805592288
],
[
-2.2052858402750584,
1.1290321455662353,
1.6794093522725642
],
[
4.340139702994773,
-1.2596925270291126,
-2.1317880205739432
],
[
-1.6359671929849502,
2.304754421802239,
0.7433648147055292
],
[
0.5227759545736016,
-0.3635039373571127,
-1.5224009412796864
],
[
1.8447003071104553,
-0.2725520658360085,
1.0197025668120596
],
[
-1.8310059230986482,
1.0159082077207575,
-0.25049187889969876
],
[
1.0296329466052954,
2.3944660799517865,
0.45713137408888355
],
[
-0.7123941716997255,
-0.6608819526762109,
0.32244810470714813
],
[
-0.164546393173918,
0.5687028770147199,
0.24771614260902175
],
[
-0.46643731078595085,
-0.22808694733737922,
0.16321641610728682
],
[
-0.5930648305860731,
-2.143478982985543,
-0.7477012250955885
],
[
-0.8726245356124176,
-0.17624429384214202,
0.6625254522140434
],
[
2.2045790053814787,
-0.6574995525719646,
-0.9740835295086355
],
[
-1.4841754836913135,
0.08284668686104435,
1.0343639703408503
],
[
0.9391624166374877,
-0.8698015324484889,
-0.4058763042014994
],
[
-0.8640210973985398,
1.318481242687147,
0.05962217373500363
],
[
-2.9446177933178324,
-0.648171933822947,
0.722736510480017
],
[
0.4584930069513622,
-0.6630761763335808,
-1.025816905462043
],
[
-1.0136099102140264,
0.9171811523702771,
0.9364695057852609
],
[
0.7946211855160304,
0.37880886418778814,
-0.8060519633042269
],
[
0.5496833810439197,
-0.31017823150847523,
-0.21217362212897853
],
[
-0.7504158179997658,
-0.8470440507214576,
0.10596799341980163
],
[
0.5673672626145816,
-0.10561110684469975,
0.38957877303253946
],
[
1.1831071831302749,
1.8054818115427589,
0.25541197012826
],
[
-0.02393334276839981,
0.4224903933289337,
-0.007060456668886787
],
[
0.22996548031835296,
-0.18030404124931557,
0.7892223545804066
],
[
0.05669249487547956,
-0.8279638450051965,
-0.4143192952309449
],
[
1.0066499715379809,
0.6577900920680986,
-1.2423468854688753
],
[
-0.8618702378450703,
-1.0772467326881467,
-0.11820057348911998
],
[
1.1609307803955116,
0.5351347241852707,
-0.34648656206340295
],
[
-1.9044473694646928,
1.235751205265595,
0.6384236832660937
],
[
-1.114687299995919,
-0.8380416627516944,
-0.880200244563851
],
[
0.7136040301985521,
-0.03213687721610624,
3.9640775211480483
],
[
1.7252885741993917,
-0.7755626618517196,
-0.6705521478460432
],
[
0.13072802946496237,
0.8326645138680209,
2.1933650481127853
],
[
0.5588765710708454,
-0.5988756205087526,
-2.6770048989161013
],
[
-1.7453054445599059,
0.14264231701165034,
1.6289118532803235
],
[
-0.618853463175756,
0.10456603194069547,
-0.13856435668083855
],
[
-0.43055741757756105,
-0.11650763887284082,
0.3875675458936299
],
[
-0.0760307170099491,
-0.04215884199678013,
-0.03056874449085298
],
[
-0.4405966412715873,
-0.1512578971746202,
-2.862668309766492
],
[
1.7398936043931117,
0.11076709879848029,
0.404096641377419
],
[
-0.9836323051875461,
-0.02420094265357037,
-1.7294775466361894
],
[
-0.4764977828908885,
-0.8810935451042035,
3.0756250876119147
],
[
0.3471773522385394,
0.580701724564014,
-1.1989177354124312
],
[
2.2780724886722044,
1.7061173038649398,
-1.241314819796041
],
[
-0.569587504734292,
-1.4328800851873018,
2.122291281819713
],
[
0.7553463166132631,
-0.016748908126461227,
0.6082466033616709
],
[
-0.017161430846867567,
0.535962978569772,
-1.0672816616117904
],
[
0.6726769889371722,
0.6008400144154495,
-1.4243677115916153
],
[
2.637478518210711,
1.9517879616929705,
-0.5184135257212019
],
[
-0.8650358174298137,
-0.8919735987728623,
0.3360692033833634
],
[
0.5938150295835534,
0.3790690488111917,
1.0351748790837911
],
[
-2.0744433295757987,
-1.2920508213597353,
0.24114604722704286
],
[
-2.3519389032564746,
1.2584219587848253,
0.12973065507524872
],
[
-0.11723962494668283,
-0.5064190145822979,
-0.7300867260911676
],
[
0.19586828542131646,
-1.889894376195654,
-0.06789647840027584
]
] | null | [] | null | null | null | -50,081.143957 | null | 1.93488 | 5.965355 | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} | MD_8281391655852507181021651 | 2024-08-16T14:11:44 | 6180502348876951310393369133090324417750426194630832659457939597968631475183679318592974007105603689864718798358330161320532139162189779306957090637544209 | PO_6180502348876951310393369 | null | null | null | [
"md22_AT-AT_16951"
] | [
"DS_eqt5dbhsmm68_0"
] | 2023-12-02T04:20:44 | 10234046209115982593948377028740705777466846589162910148166820772648129807121932839047895092216267166282536780683236719298207472755508004858318699272364980 | CO_1023404620911598259394837 | MD22_AT_AT | [
"Stefan Chmiela",
"Valentin Vassilev-Galindo",
"Oliver T. Unke",
"Adil Kabylda",
"Huziel E. Sauceda",
"Alexandre Tkatchenko",
"Klaus-Robert Müller"
] | Dataset containing MD trajectories of AT-AT DNA base pairs from the MD22 benchmark set. {DESC} | [
"C",
"H",
"N",
"O"
] | 4 | 19,999 | 20,001 | 1,200,060 | 0 | 19,999 | 0 | 19,999 | 0 | 19,999 | -50,081.058815 | 0.225768 | 0 | 2023-12-01T23:24:59 | [
[
0,
0,
0
]
] | [
0
] | 2023 | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | CC0-1.0 | {'source-publication': 'https://doi.org/10.1126/sciadv.adf0873', 'source-data': 'http://sgdml.org/', 'other': None} | 10.60732/3e801453 | 10775358422582224270499042887942434282022649429522670162902419769876441891219243980389007507223712799641938009572539669549945113269428991556737039047300460 | DS_eqt5dbhsmm68_0 | MD22_AT_AT__Chmiela-Vassilev-Galindo-Unke-Kabylda-Sauceda-Tkatchenko-Müller__DS_eqt5dbhsmm68_0 |
C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | 4 | 60 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-6.1127,
-2.80846,
-7.29161
],
[
-6.24278,
-3.0338,
-5.95246
],
[
-6.49151,
-4.17491,
-5.33948
],
[
-6.61547,
-5.18909,
-6.16784
],
[
-6.57342,
-5.12999,
-7.57768
],
[
-6.27786,
-3.88007,
-8.09931
],
[
-6.91287,
-6.50572,
-5.96145
],
[
-7.0668,
-7.11786,
-7.1787
],
[
-6.82981,
-6.36252,
-8.20925
],
[
-6.04444,
-3.58147,
-9.38438
],
[
-6.28442,
-2.21877,
-5.25086
],
[
-6.86838,
-7.00094,
-5.0712
],
[
-7.35505,
-8.13166,
-7.32347
],
[
-6.53887,
-4.02325,
-10.1284
],
[
-5.73005,
-2.6003,
-9.53135
],
[
-4.44335,
-0.456592,
-7.63314
],
[
-3.86763,
0.307017,
-6.59122
],
[
-2.83002,
1.12798,
-6.94789
],
[
-2.41447,
1.41395,
-8.22112
],
[
-2.95371,
0.697241,
-9.18098
],
[
-4.05252,
-0.281058,
-8.97572
],
[
-4.53856,
-0.968369,
-9.82544
],
[
-4.39552,
0.336516,
-5.50568
],
[
-2.69152,
1.15838,
-10.6252
],
[
-4.94287,
-1.32569,
-7.55849
],
[
-2.47699,
1.81777,
-6.23402
],
[
-1.72591,
2.27666,
-8.43646
],
[
-1.80563,
1.86319,
-10.5892
],
[
-3.58053,
1.58619,
-11.089
],
[
-2.40238,
0.267101,
-11.0762
],
[
0.946308,
4.06817,
-3.60386
],
[
1.65357,
3.02929,
-3.89858
],
[
2.9582,
2.91008,
-3.69813
],
[
3.54951,
4.0042,
-3.2298
],
[
2.92503,
5.24903,
-3.20742
],
[
1.57178,
5.11144,
-3.04168
],
[
4.9146,
4.14017,
-2.86828
],
[
5.00751,
5.57038,
-2.83673
],
[
3.89815,
6.18567,
-2.84483
],
[
0.85965,
5.97321,
-2.31428
],
[
1.16544,
2.24661,
-4.33263
],
[
5.68417,
3.61006,
-3.2691
],
[
5.97663,
6.10936,
-2.63284
],
[
1.47312,
6.6905,
-1.89992
],
[
-0.113055,
5.73109,
-2.01793
],
[
-1.91208,
3.64929,
-3.04066
],
[
-2.45962,
2.73304,
-3.8557
],
[
-3.73196,
2.3281,
-3.59558
],
[
-4.45007,
2.69643,
-2.45931
],
[
-3.93778,
3.62716,
-1.66332
],
[
-2.49555,
4.18224,
-1.85903
],
[
-1.97243,
5.07812,
-1.24528
],
[
-1.87354,
2.38116,
-4.88402
],
[
-4.76672,
4.46298,
-0.663699
],
[
-0.841247,
3.84189,
-3.27793
],
[
-4.01236,
1.54288,
-4.26325
],
[
-5.33099,
2.12143,
-2.23689
],
[
-5.35418,
5.1572,
-1.2414
],
[
-4.00085,
5.05196,
-0.140635
],
[
-5.42604,
3.83805,
-0.0228727
]
] | [
false,
false,
false
] | [
0,
0,
0
] | 0 | 3979915953849513894459523069454455083942350465023594714133837961268692600506641137980732240991463615318560565469632303989042628351308492482301936678710836 | 1 | FHI-aims | DFT-PBE+MBE | null | [
[
0.011574182879795636,
-0.29722016998089995,
2.1668218801152324
],
[
-0.31786625348901143,
0.2632734485243986,
-0.8368621591255984
],
[
0.04770615162415962,
-0.5526711678026706,
1.1699678596483953
],
[
-0.24931844624814867,
-0.7542795596573086,
-1.9460205358741915
],
[
-0.05350740144398099,
-0.22146481503071966,
-0.43182148120626335
],
[
0.49911216307504785,
1.1855789370526086,
-0.6104191449670905
],
[
-0.25894441003200236,
-1.0102968926760207,
1.356147303335202
],
[
0.34474505965075514,
-0.3779281392375671,
-0.16514438416670718
],
[
-0.030722687059700084,
1.728636283020518,
0.4361518206217766
],
[
0.47107293349292434,
0.9491881974593049,
-0.6308436379042699
],
[
0.4824733564083902,
0.9533641606649319,
-0.17012691970488533
],
[
-0.23453302138220242,
0.2121783921804076,
-0.11803448897118071
],
[
-0.13757045141943697,
-0.9247481885009304,
0.4271359897798042
],
[
-0.13710905735393464,
-0.6146341358662282,
-0.4792600763093563
],
[
-0.2558794351683084,
-0.5714218063292871,
-0.16703028904534398
],
[
2.3822764303453297,
1.846556290757401,
-0.9524188231998991
],
[
-0.5951983444979824,
-0.18930816378323473,
-2.5221733659390337
],
[
0.8559813925353698,
1.3796723297012738,
0.6540607791326476
],
[
-0.049809310663338394,
0.17961541927937413,
1.2473641122901742
],
[
-1.4910703762115078,
0.511761472182851,
-3.6562791116616378
],
[
2.2093837480936642,
1.2928617301026764,
2.6445381943257273
],
[
-1.2857543534733693,
-1.3884405515099738,
-2.3909882788189587
],
[
-0.527918937296212,
-0.17679588524375756,
2.6330944073063605
],
[
0.692468365957403,
0.7600339762449174,
2.154844714617888
],
[
-1.3073236587535242,
-0.8344727970006757,
1.0747489603034726
],
[
-0.3632892850428048,
-0.8895408725440389,
0.5042724914392184
],
[
-0.5159721266715985,
-0.9111405326969243,
0.6688999754874305
],
[
-0.9751979869788807,
-0.4912936151417709,
-0.34992490186168096
],
[
-0.01681781368755927,
0.09533077873298612,
-0.15159310169777182
],
[
0.558412575159109,
-1.5033684360777162,
-1.8048053315219097
],
[
-1.8992350041758417,
1.1040891130026138,
0.9948332532250694
],
[
2.3449702917596493,
0.5755630782517938,
0.19138487071903412
],
[
0.9547431391689709,
-1.3884969248450447,
0.4944461854953441
],
[
0.5962954563266673,
-1.3528776499010975,
-1.5571962982495224
],
[
2.8590994440154724,
-0.6151414958818651,
1.3475091738382041
],
[
-1.79605445535477,
0.9018519416414174,
-0.02837937761311983
],
[
-1.1670234369935448,
2.2108321091639445,
-1.0955593937653672
],
[
2.7468080969648865,
-0.813736082515412,
1.3962460902120808
],
[
-2.050224477547317,
1.7113166599226208,
-0.5608366285671522
],
[
-0.15299289497168292,
0.8513414334180064,
0.34730137357569507
],
[
-1.3646770225724487,
-2.350447178082294,
-1.2978486020512445
],
[
-0.27192025084217686,
-0.371856297409406,
0.07103387131748375
],
[
-0.8505435339062355,
-0.8278337526934947,
-0.21950042112402274
],
[
-1.1158624672116249,
-0.18838711021638616,
0.16404033408139806
],
[
0.7769980136908293,
0.5331356389954532,
0.0019924374726893864
],
[
2.1433835819569613,
0.8319273241017108,
1.4758452393320096
],
[
-0.7743918310464037,
0.4254859856263866,
-0.6200936765473128
],
[
-0.6976286943215737,
-1.6515132242333128,
-0.11430214054845667
],
[
1.3526608293815945,
-0.8507603544257384,
-1.4647396923230678
],
[
1.128208227592124,
2.7786893861526027,
1.9709245407443023
],
[
-2.5956798584609286,
-1.8761219367968254,
-2.736621868958637
],
[
0.8655778687285711,
0.8843068252032373,
1.1031958124622618
],
[
0.90423263094556,
-0.20911168275255765,
-0.3649501302221975
],
[
1.176689295752987,
-1.3752491911034133,
-0.20612996696835287
],
[
-1.3762032013892265,
0.008894237894635074,
0.31450423451359844
],
[
-0.17094736855068457,
0.5158507071806768,
0.6392953017544956
],
[
-0.7003606328673109,
0.10418486146740924,
-0.23133361779641662
],
[
-0.551092714420689,
0.40499124284088833,
-0.2640934637291588
],
[
-0.4598806582761812,
-0.06577814192473184,
0.578073859867638
],
[
0.39366193705581937,
0.44580033373965855,
-0.08333930308135509
]
] | null | [] | null | null | null | -50,081.463943 | null | 1.758955 | 4.212658 | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} | MD_8281391655852507181021651 | 2024-08-16T15:29:02 | 7256595644753092130836044984114745345825597684274354519125764147630090820217430833218561994577358381168990287922770551800086775108701856705189943331957109 | PO_7256595644753092130836044 | null | null | null | [
"md22_AT-AT_15485"
] | [
"DS_eqt5dbhsmm68_0"
] | 2023-12-02T04:20:44 | 1023416045047257461607533976207861015151575567254141616124083006037904540337210387793870446989644655046594565536434391138669324304156965667361503914356628 | CO_1023416045047257461607533 | MD22_AT_AT | [
"Stefan Chmiela",
"Valentin Vassilev-Galindo",
"Oliver T. Unke",
"Adil Kabylda",
"Huziel E. Sauceda",
"Alexandre Tkatchenko",
"Klaus-Robert Müller"
] | Dataset containing MD trajectories of AT-AT DNA base pairs from the MD22 benchmark set. {DESC} | [
"C",
"H",
"N",
"O"
] | 4 | 19,999 | 20,001 | 1,200,060 | 0 | 19,999 | 0 | 19,999 | 0 | 19,999 | -50,081.058815 | 0.225768 | 0 | 2023-12-01T23:24:59 | [
[
0,
0,
0
]
] | [
0
] | 2023 | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | CC0-1.0 | {'source-publication': 'https://doi.org/10.1126/sciadv.adf0873', 'source-data': 'http://sgdml.org/', 'other': None} | 10.60732/3e801453 | 10775358422582224270499042887942434282022649429522670162902419769876441891219243980389007507223712799641938009572539669549945113269428991556737039047300460 | DS_eqt5dbhsmm68_0 | MD22_AT_AT__Chmiela-Vassilev-Galindo-Unke-Kabylda-Sauceda-Tkatchenko-Müller__DS_eqt5dbhsmm68_0 |
C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | 4 | 60 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-6.95092,
-0.136518,
-8.03028
],
[
-7.26778,
0.31792,
-6.8009
],
[
-8.27837,
1.10583,
-6.40237
],
[
-8.84976,
1.64915,
-7.51936
],
[
-8.60602,
1.37242,
-8.88134
],
[
-7.56435,
0.40043,
-9.1345
],
[
-9.84793,
2.67544,
-7.55139
],
[
-10.0761,
2.89445,
-8.87648
],
[
-9.35368,
2.16114,
-9.69472
],
[
-7.25019,
0.0219309,
-10.3775
],
[
-6.60567,
-0.0847956,
-6.06017
],
[
-10.5045,
2.81497,
-6.75825
],
[
-10.7293,
3.63692,
-9.28481
],
[
-7.58023,
0.578959,
-11.1195
],
[
-6.3004,
-0.362341,
-10.5449
],
[
-4.28207,
-1.19569,
-7.65661
],
[
-3.72107,
-1.47924,
-6.42616
],
[
-2.33595,
-1.65731,
-6.55968
],
[
-1.57459,
-1.82513,
-7.65728
],
[
-2.16365,
-1.82449,
-8.90505
],
[
-3.51095,
-1.43884,
-8.8572
],
[
-4.28121,
-1.24111,
-9.84084
],
[
-4.22279,
-1.37418,
-5.30004
],
[
-1.58528,
-2.27071,
-10.2478
],
[
-5.27001,
-0.970672,
-7.87904
],
[
-1.85438,
-1.85062,
-5.66681
],
[
-0.495592,
-1.95969,
-7.48521
],
[
-2.33456,
-2.89716,
-10.8546
],
[
-0.66018,
-2.79176,
-9.84749
],
[
-1.44308,
-1.42677,
-10.8117
],
[
2.34509,
1.16573,
-2.54451
],
[
3.15296,
0.90086,
-3.5625
],
[
4.14682,
1.65053,
-4.03638
],
[
4.19179,
2.84604,
-3.35009
],
[
3.37284,
3.29898,
-2.37614
],
[
2.36702,
2.3776,
-1.98977
],
[
5.0442,
3.87137,
-3.57885
],
[
4.66558,
4.94024,
-2.76939
],
[
3.6011,
4.66361,
-2.07694
],
[
1.46352,
2.67554,
-0.977073
],
[
2.90018,
-0.0859086,
-4.0074
],
[
5.54548,
3.97225,
-4.43796
],
[
5.20892,
5.86108,
-2.76877
],
[
1.53211,
3.55181,
-0.261273
],
[
0.683695,
2.07141,
-0.703194
],
[
-0.926543,
0.597632,
-2.21065
],
[
-1.55944,
0.226387,
-3.41774
],
[
-2.96491,
0.233387,
-3.28178
],
[
-3.70249,
0.833648,
-2.30572
],
[
-3.09909,
1.34247,
-1.18593
],
[
-1.62687,
1.29479,
-1.01702
],
[
-1.0169,
1.69193,
-0.0428392
],
[
-0.953263,
-0.0746348,
-4.44023
],
[
-3.77967,
1.87862,
0.0476885
],
[
0.0676135,
0.688416,
-2.53428
],
[
-3.39453,
-0.127159,
-4.16638
],
[
-4.79092,
0.915012,
-2.38413
],
[
-3.84176,
1.0509,
0.759316
],
[
-4.93525,
2.24643,
-0.0225866
],
[
-3.23466,
2.60275,
0.646553
]
] | [
false,
false,
false
] | [
0,
0,
0
] | 0 | 12465677398560123664099896429786412899834945432608914664592809344303710851663113890043512998079960831271905073332336606348004625922230868590537726815625596 | 1 | FHI-aims | DFT-PBE+MBE | null | [
[
0.0455700358660164,
0.8327685877173823,
-1.1029486370700283
],
[
-0.6685573990666158,
-0.5191246970251716,
-0.32330497940022385
],
[
0.29084261122023974,
0.7269905290726653,
-1.4609193147694253
],
[
-0.9870884242684234,
0.31413390506628736,
0.6564848325406907
],
[
1.4043378319999313,
-0.910962739870932,
1.1484896189864313
],
[
-0.9384382361023478,
0.6119368886036113,
1.5359912514421323
],
[
0.5494708969348068,
-1.4368956012084966,
1.076084574703611
],
[
-0.17182939442402262,
-0.03929303846230163,
-0.8272700193427871
],
[
-0.0756725295117302,
0.25147537677616416,
-0.49204381413925113
],
[
1.820099850967649,
-1.191003786450573,
0.23133535236057268
],
[
0.17941290891415837,
-0.2563534048239419,
0.8722559407292624
],
[
0.7042460565768042,
0.23088523296208455,
-0.7769373039453685
],
[
-0.5914430131001909,
0.47259501353983513,
0.22270155927396457
],
[
-0.7361403549956903,
0.8379289160815528,
-0.9490884600203336
],
[
-0.5901854540870737,
-0.07417083059365266,
0.4326818250276512
],
[
2.7119390210184195,
-1.3856218847564352,
0.6392432648298149
],
[
0.1525952461389145,
1.5313166010416486,
-0.6526557821662684
],
[
0.6039232022027816,
-0.7127540937621004,
2.089568729016325
],
[
0.060618247201600264,
-0.379673110778527,
-1.6132617481825995
],
[
0.334435243948389,
-0.4042505839462662,
0.46462035483251596
],
[
-5.05187474031521,
1.2449097040094004,
-1.1837489718680037
],
[
1.557079215168991,
-0.3970135486462961,
-0.4322932826567018
],
[
-0.2733603727327156,
-0.26853438160961857,
-0.3702275416668997
],
[
-0.6133939224946713,
-2.3357857745535036,
2.8074354506283057
],
[
-0.4447422496044841,
0.18200738325053087,
0.325953225225433
],
[
-0.38493361022270794,
0.6140790753363006,
-0.3291495933239458
],
[
-0.3734295470989195,
-0.14480271666797792,
0.002341566209603453
],
[
1.0726067735707834,
0.4030016977539291,
1.1473491430538458
],
[
-0.576465051612926,
0.2489836753660361,
-1.5576342756989183
],
[
1.0196852211704992,
2.141228385993102,
-1.7018416032203412
],
[
-1.3842906067666871,
0.15332983405899053,
0.34881868357117685
],
[
0.1390509019266032,
-0.7555154366184754,
-0.43792107606092073
],
[
-0.06512637944310593,
0.7912691402845146,
0.4631503117102859
],
[
0.9291799999195711,
-1.6560491095013148,
-1.779393966636162
],
[
-2.0907569054632016,
0.9555323658599617,
1.1792607871142924
],
[
-0.7773015624181335,
1.1458747635212256,
2.546700103105209
],
[
0.9273413619141861,
1.0272999578154434,
-0.23491245729133262
],
[
-0.2906188524441127,
-0.8904645279571216,
-0.9148655092219854
],
[
-0.18660961559750083,
-1.152487789366066,
1.071193103783624
],
[
0.6820002712757998,
2.299624448310799,
1.4020698893659305
],
[
0.688665334045321,
0.5095672485254809,
-0.16818941154260686
],
[
0.7079146597667942,
-0.035455488723514735,
-0.4238776110127137
],
[
0.21696839109726712,
0.5668555661885546,
-0.07429485193080836
],
[
0.27453250446114863,
-2.5820938847088732,
-2.808775401438834
],
[
0.2530226080033373,
-0.21183885124686594,
-0.11770752362777023
],
[
-0.5715041981266982,
0.8283931496338125,
-0.5603813054761961
],
[
-0.9126235850503247,
0.7335385087616548,
2.2894945936396205
],
[
0.10924415146949146,
-0.4327156490286935,
-2.198330238009403
],
[
0.8091004598084386,
0.33095570825140547,
0.973172883326723
],
[
0.8325691128394396,
0.49727786148005276,
0.5670723867080575
],
[
-0.1304387908919454,
-1.4690587570715667,
-2.434014142709127
],
[
0.420612727630038,
-0.04496163748829108,
-0.14354992770628977
],
[
-0.2793923195852881,
-0.24816192559711983,
0.12406209941336317
],
[
-2.980922221103409,
0.0462356748608905,
0.20762212578357228
],
[
-0.040818804458044006,
0.2376587059913572,
1.5122927686604581
],
[
-0.3121014295164665,
0.08810848722834232,
0.7926914828924541
],
[
0.195904277627554,
-0.3277337553315914,
-0.40761216928064015
],
[
-0.13378519878995418,
-0.4055476042939329,
0.18884026510214733
],
[
2.587882992579602,
-0.7234953822982775,
-0.3684032138158018
],
[
0.35298163754563383,
0.5360757252399135,
-0.4734319407451166
]
] | null | [] | null | null | null | -50,081.235396 | null | 1.585143 | 5.335963 | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} | MD_8281391655852507181021651 | 2024-08-16T14:14:48 | 13251872776705884574369943187309935608789075505725839826756995836789067265226400937091088536130558390268873704814688298608265277329023044406283637817388364 | PO_1325187277670588457436994 | null | null | null | [
"md22_AT-AT_19420"
] | [
"DS_eqt5dbhsmm68_0"
] | 2023-12-02T04:20:44 | 1024317844337070696767420309446150408715174410295303352569310316506740581527769092352539795029727691410738551245273348437332165866699511782077529954756924 | CO_1024317844337070696767420 | MD22_AT_AT | [
"Stefan Chmiela",
"Valentin Vassilev-Galindo",
"Oliver T. Unke",
"Adil Kabylda",
"Huziel E. Sauceda",
"Alexandre Tkatchenko",
"Klaus-Robert Müller"
] | Dataset containing MD trajectories of AT-AT DNA base pairs from the MD22 benchmark set. {DESC} | [
"C",
"H",
"N",
"O"
] | 4 | 19,999 | 20,001 | 1,200,060 | 0 | 19,999 | 0 | 19,999 | 0 | 19,999 | -50,081.058815 | 0.225768 | 0 | 2023-12-01T23:24:59 | [
[
0,
0,
0
]
] | [
0
] | 2023 | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | CC0-1.0 | {'source-publication': 'https://doi.org/10.1126/sciadv.adf0873', 'source-data': 'http://sgdml.org/', 'other': None} | 10.60732/3e801453 | 10775358422582224270499042887942434282022649429522670162902419769876441891219243980389007507223712799641938009572539669549945113269428991556737039047300460 | DS_eqt5dbhsmm68_0 | MD22_AT_AT__Chmiela-Vassilev-Galindo-Unke-Kabylda-Sauceda-Tkatchenko-Müller__DS_eqt5dbhsmm68_0 |
C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | 4 | 60 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.11489,
-1.56009,
-4.61562
],
[
0.00475366,
-1.37309,
-3.91334
],
[
0.590032,
-0.184369,
-3.78975
],
[
-0.170745,
0.816718,
-4.17647
],
[
-1.39893,
0.802555,
-4.85002
],
[
-1.8214,
-0.526801,
-5.0444
],
[
0.0990873,
2.17482,
-4.03835
],
[
-0.958201,
2.84736,
-4.54925
],
[
-1.8603,
2.11572,
-5.1542
],
[
-2.85738,
-0.802331,
-5.87599
],
[
0.536376,
-2.26123,
-3.54855
],
[
0.923038,
2.60964,
-3.70715
],
[
-0.906867,
3.96567,
-4.6652
],
[
-3.39202,
0.0316539,
-6.24603
],
[
-3.1794,
-1.77392,
-6.04218
],
[
-1.70059,
-4.02676,
-5.02798
],
[
-0.84984,
-4.96789,
-4.57423
],
[
-1.113,
-6.24126,
-4.99933
],
[
-2.12416,
-6.66754,
-5.83703
],
[
-3.06344,
-5.77319,
-6.16475
],
[
-2.78236,
-4.3605,
-5.82374
],
[
-3.5683,
-3.40621,
-6.13769
],
[
0.213799,
-4.73974,
-4.0423
],
[
-4.42701,
-6.06697,
-6.70086
],
[
-1.46435,
-3.00587,
-4.74054
],
[
-0.368426,
-6.81969,
-4.69409
],
[
-2.21554,
-7.68423,
-5.96499
],
[
-5.09007,
-5.87382,
-5.86144
],
[
-4.6195,
-7.12516,
-6.97389
],
[
-4.72991,
-5.37395,
-7.51608
],
[
-4.9285,
3.84934,
-6.24377
],
[
-5.10331,
2.53626,
-6.06019
],
[
-4.81315,
1.5493,
-6.91327
],
[
-4.51713,
2.01489,
-8.10642
],
[
-4.13819,
3.33517,
-8.48867
],
[
-4.48367,
4.27538,
-7.47298
],
[
-4.32321,
1.304,
-9.23071
],
[
-3.88346,
2.14443,
-10.2595
],
[
-3.73743,
3.41232,
-9.86686
],
[
-4.36139,
5.6824,
-7.47333
],
[
-5.37971,
2.22254,
-5.02183
],
[
-4.44909,
0.306568,
-9.32021
],
[
-3.53415,
1.64284,
-11.218
],
[
-3.81127,
5.98259,
-8.25078
],
[
-4.34982,
6.12325,
-6.53254
],
[
-3.47339,
4.66376,
-3.42208
],
[
-3.22852,
3.60919,
-2.56343
],
[
-2.27713,
3.92291,
-1.63794
],
[
-1.71327,
5.16774,
-1.508
],
[
-1.86241,
6.18794,
-2.47083
],
[
-2.69004,
5.82577,
-3.62396
],
[
-3.00239,
6.34122,
-4.69373
],
[
-3.81586,
2.5365,
-2.61304
],
[
-1.76911,
7.68916,
-2.27599
],
[
-3.89222,
4.34605,
-4.31585
],
[
-2.16524,
3.18244,
-1.02364
],
[
-0.947897,
5.28802,
-0.626026
],
[
-1.04636,
8.11103,
-1.50969
],
[
-2.84595,
8.02238,
-2.19916
],
[
-1.46404,
8.08531,
-3.29558
]
] | [
false,
false,
false
] | [
0,
0,
0
] | 0 | 1606816899126467613402474392095471315549057625019977282173546594155113438712378782309692812596762417333269064145103500782380564905314967478430287391146391 | 1 | FHI-aims | DFT-PBE+MBE | null | [
[
0.6398026617701326,
-0.6430853244354073,
1.6198444191547097
],
[
0.6953824337395229,
0.5470988804514443,
-0.7802503214833738
],
[
0.8122703758035719,
-0.620982640677275,
1.4290466984024892
],
[
-0.26365201715145076,
1.6448134701806711,
-0.477633922413084
],
[
0.4426390905653053,
0.36704678464579116,
0.5484865317762634
],
[
-2.275500997310899,
0.36325285919552835,
-2.9076542311529665
],
[
-0.4177806180042902,
-0.7783336280909676,
0.1991067167006128
],
[
0.251020920967286,
2.1175689309049384,
-1.5485711779836946
],
[
-0.038241632399127846,
-1.7781667624957753,
0.8334884318421322
],
[
-0.4916058366898552,
1.7824858272442743,
-0.08256005013426143
],
[
-0.16713783202301746,
0.093568027909427,
-0.0912120561445078
],
[
1.0156913872012545,
0.27986412103572655,
0.5675016913366735
],
[
-0.1408466094691268,
-1.061054576291665,
0.30867132889792964
],
[
0.37315895509057984,
-1.2270090019192355,
0.5130190311959681
],
[
0.02799534510897618,
0.05943787629342612,
0.18079882567482133
],
[
-0.954760484810531,
-1.3691955621988907,
-0.23530967248306206
],
[
0.37628377241765654,
0.03939173516277938,
-1.6074856495430403
],
[
-0.3731593887316188,
-0.9772360998622085,
-0.418274101506679
],
[
0.47017963295257204,
2.1489602057185775,
1.7492429051940799
],
[
-0.415130203973886,
1.2004528246905122,
-0.6810245789380365
],
[
-1.5776988465737227,
2.0732204618458017,
0.34810577770305107
],
[
0.6449890085966434,
-1.7970648389756538,
-0.2036772932517353
],
[
1.271496236110854,
0.533413169260417,
1.6124595122604382
],
[
-0.0958190585429068,
-0.08469573225136565,
-0.4108133074305819
],
[
-0.44663726094494,
0.4600584511021736,
-0.5533129565403994
],
[
0.6941292111367957,
-1.118932645767787,
0.04543690806704158
],
[
-0.09426098628975849,
-2.3707415787077717,
-0.48615063241916057
],
[
-0.5545618427327365,
0.21901821228864815,
0.19712194166508265
],
[
0.4259738317952683,
0.371489870731446,
-0.10123046506866183
],
[
0.1805768014628503,
-0.38811740273108947,
0.30603262317557856
],
[
-0.19634832605149605,
-0.7205119319499166,
-0.8464803173707498
],
[
0.7009894123738695,
-0.09918801577494388,
1.3841561780445952
],
[
-1.194099983469075,
-0.43955590277797313,
0.49308888904325554
],
[
1.3450591019678204,
1.1791220219818104,
-0.8552311935378896
],
[
-1.0109300085929696,
0.7858789821696709,
-0.2143435618881642
],
[
0.40689536064316334,
2.1789898476697385,
1.5936958645026518
],
[
0.3556064667547367,
-0.6672261210768676,
-1.6503163749656564
],
[
0.7214399237733893,
-0.33244960163078097,
0.1860901136327717
],
[
-0.6897494366428358,
-1.1990868554176435,
1.2218226550927245
],
[
-0.3992034358932761,
-2.4725344762040242,
-0.2554553342321606
],
[
0.12524550580881036,
0.23751083439705614,
-0.754097430420926
],
[
-0.036104259081971506,
-0.2478865635373511,
0.02907298645500982
],
[
-0.6104148085567004,
1.041735868003951,
1.0294681630104734
],
[
0.4558391237926459,
0.9564777033249946,
-0.21388476966889594
],
[
0.33012268381547505,
-0.34042035756874894,
-0.9210882581317205
],
[
0.5239424489685275,
-1.2314278041067062,
-0.39252839937985784
],
[
-1.194585661432762,
0.22651369764786572,
-1.116005568754497
],
[
0.30494765329598567,
1.6526450273451183,
-0.5888932037908361
],
[
1.821769368967822,
1.4134703122813963,
0.2283996025265025
],
[
-0.5191854067706325,
-0.6638263753310611,
1.3071241838755814
],
[
-2.1508422078278633,
-1.6957532830326978,
-0.028519140119991442
],
[
1.4306078061429108,
1.9255353331915515,
-0.19052192505141233
],
[
0.2585389556605318,
0.005284436429534091,
0.29853193412389295
],
[
0.6613199301256069,
0.311258864977678,
-1.2534480960674272
],
[
-0.4109009029204611,
0.2975024702972928,
0.2866562406296765
],
[
0.8168236067131343,
-1.483551040595145,
1.887270847909668
],
[
-1.7320316923559345,
-0.1254540871485722,
-1.441808754180434
],
[
-1.0200624888744345,
-0.6339398349227723,
-0.5618513485984262
],
[
1.0012901682958677,
0.12197845422093966,
0.4893899309805349
],
[
-0.11075278864419309,
-0.06761547900699998,
0.9765032465062886
]
] | null | [] | null | null | null | -50,081.371205 | null | 1.515351 | 3.710028 | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} | MD_8281391655852507181021651 | 2024-08-16T14:43:56 | 5799548492581822752411684903400939184777827360555408569269283418612019010268705011584983906030462709188998511177195113014906003740091477801692365671263950 | PO_5799548492581822752411684 | null | null | null | [
"md22_AT-AT_2103"
] | [
"DS_eqt5dbhsmm68_0"
] | 2023-12-02T04:20:44 | 10243677733823902347759973944953880693874240285083081622212756765246447842176654858747537059935555320409422978204331701880366215523890695286147069439398839 | CO_1024367773382390234775997 | MD22_AT_AT | [
"Stefan Chmiela",
"Valentin Vassilev-Galindo",
"Oliver T. Unke",
"Adil Kabylda",
"Huziel E. Sauceda",
"Alexandre Tkatchenko",
"Klaus-Robert Müller"
] | Dataset containing MD trajectories of AT-AT DNA base pairs from the MD22 benchmark set. {DESC} | [
"C",
"H",
"N",
"O"
] | 4 | 19,999 | 20,001 | 1,200,060 | 0 | 19,999 | 0 | 19,999 | 0 | 19,999 | -50,081.058815 | 0.225768 | 0 | 2023-12-01T23:24:59 | [
[
0,
0,
0
]
] | [
0
] | 2023 | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | CC0-1.0 | {'source-publication': 'https://doi.org/10.1126/sciadv.adf0873', 'source-data': 'http://sgdml.org/', 'other': None} | 10.60732/3e801453 | 10775358422582224270499042887942434282022649429522670162902419769876441891219243980389007507223712799641938009572539669549945113269428991556737039047300460 | DS_eqt5dbhsmm68_0 | MD22_AT_AT__Chmiela-Vassilev-Galindo-Unke-Kabylda-Sauceda-Tkatchenko-Müller__DS_eqt5dbhsmm68_0 |
C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | 4 | 60 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.369237,
-1.84649,
-4.06678
],
[
-0.538478,
-2.10684,
-2.71415
],
[
0.0317784,
-1.5103,
-1.66689
],
[
0.786878,
-0.4424,
-2.14056
],
[
0.97112,
-0.0973058,
-3.47166
],
[
0.445857,
-0.822225,
-4.44527
],
[
1.32981,
0.505709,
-1.4003
],
[
1.97882,
1.37756,
-2.29373
],
[
1.84305,
1.09879,
-3.55856
],
[
0.737317,
-0.732949,
-5.78286
],
[
-1.09336,
-3.04792,
-2.56591
],
[
1.24243,
0.712414,
-0.349777
],
[
2.75245,
2.00672,
-1.95162
],
[
1.13247,
0.117497,
-6.07337
],
[
0.0903121,
-1.23406,
-6.43067
],
[
-2.1451,
-3.28149,
-6.15024
],
[
-3.10447,
-4.21023,
-5.74567
],
[
-3.87957,
-4.75515,
-6.77559
],
[
-3.77665,
-4.30713,
-8.05152
],
[
-2.78352,
-3.3839,
-8.50444
],
[
-1.83606,
-2.90794,
-7.47346
],
[
-0.90319,
-2.16327,
-7.79914
],
[
-3.34045,
-4.3705,
-4.57518
],
[
-2.76403,
-2.95147,
-9.9047
],
[
-1.61781,
-2.87613,
-5.32526
],
[
-4.68234,
-5.38047,
-6.46975
],
[
-4.59278,
-4.56875,
-8.72523
],
[
-3.28417,
-1.99536,
-9.92886
],
[
-3.33869,
-3.65695,
-10.5249
],
[
-1.7324,
-2.76616,
-10.1947
],
[
-5.20886,
3.54341,
-5.84612
],
[
-6.45909,
3.91877,
-6.16954
],
[
-7.25533,
3.45193,
-7.13959
],
[
-6.67186,
2.50916,
-7.81561
],
[
-5.38549,
1.99839,
-7.56698
],
[
-4.61972,
2.56248,
-6.50051
],
[
-7.16036,
1.58134,
-8.67439
],
[
-6.22878,
0.570376,
-8.83253
],
[
-5.07735,
0.797716,
-8.18235
],
[
-3.41952,
2.00367,
-6.2831
],
[
-6.8992,
4.60056,
-5.42234
],
[
-8.2051,
1.46288,
-8.79154
],
[
-6.2726,
-0.336242,
-9.52464
],
[
-3.10127,
1.28307,
-6.87985
],
[
-2.90545,
2.44761,
-5.52422
],
[
-3.44638,
4.78186,
-3.7485
],
[
-4.07773,
5.90126,
-3.21075
],
[
-3.05634,
6.74775,
-2.72165
],
[
-1.66638,
6.47465,
-2.66788
],
[
-1.15125,
5.29076,
-3.10518
],
[
-2.12467,
4.3077,
-3.71802
],
[
-1.87688,
3.28259,
-4.36442
],
[
-5.24738,
6.20776,
-3.30722
],
[
0.247386,
4.8933,
-3.19071
],
[
-4.05371,
4.21965,
-4.31316
],
[
-3.33707,
7.75821,
-2.51648
],
[
-1.00976,
7.31135,
-2.33818
],
[
0.808439,
5.5598,
-3.98978
],
[
0.18608,
3.81578,
-3.53451
],
[
0.753767,
4.91778,
-2.26693
]
] | [
false,
false,
false
] | [
0,
0,
0
] | 0 | 3238035848025300710791454344173008405858831264509019805314389887922800313104739167651895664179875235079414037120544978650189584971163776264097757868720796 | 1 | FHI-aims | DFT-PBE+MBE | null | [
[
-0.5191377062563418,
-0.39662587355742485,
1.2653515425881399
],
[
0.6156748743598425,
-0.6715712042877071,
-1.7529722181295306
],
[
0.5065621161251698,
1.2856285975720576,
-1.020817024282305
],
[
-2.862408125143088,
-2.3953680533129185,
0.3467029489418669
],
[
3.2500658683728307,
4.065475805298806,
1.681625257981885
],
[
-1.625156521882532,
-3.09647454876732,
-3.199390576554598
],
[
1.770547689440441,
2.6368800935768824,
2.505981209542552
],
[
-0.06365199991048576,
-0.733989495442221,
0.1022217684838294
],
[
-1.6465350251055244,
-2.1212418705053184,
0.4323028227595599
],
[
-1.3234334233525946,
-1.1423232434117672,
1.0141259430504432
],
[
-0.13598462613979226,
0.48944196790521555,
0.3076869637393862
],
[
0.1362513153787809,
-0.8775160065324045,
-2.1130807461512267
],
[
0.4934704931575807,
1.237641880195661,
0.6428511582743441
],
[
0.6701878893732782,
1.2829443595406107,
-0.6125092947750991
],
[
0.47994956556137575,
0.2667152574509887,
0.15548459638181103
],
[
0.4689697744537455,
-0.22277180912228353,
-0.24317071723816158
],
[
-0.15378168802163472,
1.3393784043568429,
-0.7231831607501931
],
[
-0.8331328461901472,
-0.881436121525018,
0.8769479367713067
],
[
1.4887503966528262,
2.0960126348559536,
-1.5308916328234226
],
[
-1.9644372708007736,
-2.8848577217324247,
2.7734119747079005
],
[
-0.6677551631444548,
-0.02516371248837134,
-0.9205852345264736
],
[
0.22061444495322902,
0.1715128364655483,
0.7973921517552784
],
[
-0.25491458385652027,
-0.918204545222331,
1.3593952747173565
],
[
-0.2767518792987809,
0.3437793410568889,
0.16378795499669663
],
[
0.09708052032537506,
0.013656874061933326,
-0.7349044780345234
],
[
1.3977248061550909,
1.0975194512616742,
-0.45877921003710614
],
[
0.1320319880692532,
-0.36960093036553615,
-0.040111796108048735
],
[
-0.08420224874897689,
0.5378536534998379,
-0.3734551319202209
],
[
0.4661814625729374,
0.11385679120139756,
-0.1578427363519253
],
[
0.1704460795095937,
-0.14881823268917285,
-0.5271513926571714
],
[
0.41414800702053756,
0.8687304390821443,
1.3594082839485269
],
[
-0.36055344372771636,
0.2042978335785528,
0.7242672633477081
],
[
-0.9651114964116028,
1.6594922193510218,
1.1003294451944323
],
[
2.555754527999653,
-2.135148738626239,
-0.09841396652031832
],
[
1.322652869482384,
0.13846678744706223,
1.1313391158937467
],
[
-0.6203018242460357,
-1.6669768636842643,
-2.876904745077056
],
[
-2.995154320003584,
-1.2323427866990087,
-1.2137916230503347
],
[
1.3660213097933673,
-1.4288602327557167,
-0.8631885066036484
],
[
-1.9772600363241788,
0.8005360492880713,
-0.6640258502090038
],
[
-0.8693852370510433,
2.0263959024539413,
1.6368735027564725
],
[
0.049290242339648294,
0.1123247374105896,
-0.5684080011081958
],
[
1.5607998552836617,
0.14434782721806066,
-0.22345999745118592
],
[
-0.6635314994245372,
1.4147799082191943,
0.8675986359703388
],
[
0.36487337575829343,
-0.7725792115033588,
-0.5674626636431629
],
[
0.8980012092150448,
-0.3999597058653025,
0.13894422623100777
],
[
-0.11795339809688661,
-0.23877012797432937,
0.840496071032468
],
[
2.252717497121527,
0.47048318167987624,
-0.629824581462606
],
[
0.4844160682631368,
2.403737325365733,
1.008328162358934
],
[
-0.9805838086833344,
-0.02976321289679556,
-0.4319502725948481
],
[
-1.8754888208798768,
-0.6289789814365444,
-0.25911873372968275
],
[
-0.5008293815895114,
1.9066112382493325,
-0.3228938876952462
],
[
0.6543599914495616,
0.19091350290963469,
0.8290436111923214
],
[
-0.09363871139878498,
-0.18261968439760723,
0.2435445158137847
],
[
0.7645828707440894,
-0.22990043416250205,
-2.7347615489013015
],
[
-1.1282819465687548,
-0.8041829704261111,
-0.845543652726497
],
[
0.275946174248308,
-1.9606472481198618,
-0.2190195132117652
],
[
-0.6110045603697486,
-0.5230404756073952,
-0.09933155095885485
],
[
-0.7226281002202657,
-1.3653838574660284,
1.385613211935655
],
[
0.6827331246317198,
0.9576441977199206,
0.0542103335682096
],
[
0.8821993297536687,
0.20806747513063137,
1.2816824641171034
]
] | null | [] | null | null | null | -50,081.412478 | null | 1.819989 | 5.469816 | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} | MD_8281391655852507181021651 | 2024-08-16T14:50:07 | 6288529463527590494374511588625794105383075149583404389190969593216669789825157115909929069628645560465897406050125707821622502929479317671263933600724597 | PO_6288529463527590494374511 | null | null | null | [
"md22_AT-AT_2950"
] | [
"DS_eqt5dbhsmm68_0"
] | 2023-12-02T04:20:43 | 10245524103169815676333542954456178370234915249943734059748745035244230713563851966269944404549211985015439938660180013402396120547866508214754009295945119 | CO_1024552410316981567633354 | MD22_AT_AT | [
"Stefan Chmiela",
"Valentin Vassilev-Galindo",
"Oliver T. Unke",
"Adil Kabylda",
"Huziel E. Sauceda",
"Alexandre Tkatchenko",
"Klaus-Robert Müller"
] | Dataset containing MD trajectories of AT-AT DNA base pairs from the MD22 benchmark set. {DESC} | [
"C",
"H",
"N",
"O"
] | 4 | 19,999 | 20,001 | 1,200,060 | 0 | 19,999 | 0 | 19,999 | 0 | 19,999 | -50,081.058815 | 0.225768 | 0 | 2023-12-01T23:24:59 | [
[
0,
0,
0
]
] | [
0
] | 2023 | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | CC0-1.0 | {'source-publication': 'https://doi.org/10.1126/sciadv.adf0873', 'source-data': 'http://sgdml.org/', 'other': None} | 10.60732/3e801453 | 10775358422582224270499042887942434282022649429522670162902419769876441891219243980389007507223712799641938009572539669549945113269428991556737039047300460 | DS_eqt5dbhsmm68_0 | MD22_AT_AT__Chmiela-Vassilev-Galindo-Unke-Kabylda-Sauceda-Tkatchenko-Müller__DS_eqt5dbhsmm68_0 |
C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | 4 | 60 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-6.11712,
-2.65605,
-7.17772
],
[
-6.31265,
-2.77486,
-5.84117
],
[
-6.71104,
-3.94097,
-5.26765
],
[
-6.56046,
-4.99067,
-6.11227
],
[
-6.02972,
-4.90485,
-7.44081
],
[
-5.95858,
-3.61478,
-7.96964
],
[
-6.88815,
-6.36115,
-5.9318
],
[
-6.49556,
-6.94438,
-7.09861
],
[
-6.00924,
-6.17049,
-8.01152
],
[
-5.78478,
-3.39646,
-9.2698
],
[
-6.52174,
-1.88316,
-5.20235
],
[
-7.23982,
-6.87977,
-5.12435
],
[
-6.61984,
-8.0403,
-7.12953
],
[
-6.08605,
-4.13837,
-9.97818
],
[
-5.56551,
-2.42695,
-9.62188
],
[
-4.9697,
0.372359,
-8.07342
],
[
-4.32144,
1.02167,
-6.92422
],
[
-3.09091,
1.49278,
-7.2131
],
[
-2.53352,
1.22763,
-8.4359
],
[
-3.11911,
0.651016,
-9.53205
],
[
-4.45322,
0.106968,
-9.35423
],
[
-4.99073,
-0.544127,
-10.2334
],
[
-5.03841,
1.21489,
-5.93974
],
[
-2.26096,
0.43218,
-10.7445
],
[
-5.7298,
-0.329001,
-7.90381
],
[
-2.63313,
1.89158,
-6.39156
],
[
-1.44161,
1.45426,
-8.33674
],
[
-2.75368,
-0.195252,
-11.5416
],
[
-1.36223,
-0.0669292,
-10.4501
],
[
-1.98266,
1.24409,
-11.2624
],
[
1.05167,
3.27711,
-2.57497
],
[
1.77911,
2.23638,
-3.05081
],
[
3.09592,
2.21192,
-3.39598
],
[
3.64826,
3.42448,
-3.33651
],
[
3.08277,
4.531,
-2.6663
],
[
1.71952,
4.47782,
-2.36125
],
[
4.77896,
3.88454,
-3.85314
],
[
4.87291,
5.16869,
-3.42786
],
[
3.85648,
5.61532,
-2.7363
],
[
0.989391,
5.52757,
-2.01716
],
[
1.3425,
1.31255,
-3.09527
],
[
5.42571,
3.25427,
-4.31954
],
[
5.82847,
5.65551,
-3.65439
],
[
1.22483,
6.52605,
-2.21008
],
[
-0.00417274,
5.31482,
-1.97386
],
[
-1.8851,
3.53813,
-2.88762
],
[
-2.48371,
2.84574,
-3.92286
],
[
-3.7923,
2.46007,
-3.57654
],
[
-4.52894,
3.14233,
-2.64552
],
[
-3.99622,
4.02135,
-1.80227
],
[
-2.51148,
4.31904,
-1.85352
],
[
-1.91513,
5.11984,
-1.16764
],
[
-1.83709,
2.24461,
-4.79815
],
[
-4.73837,
4.59613,
-0.62183
],
[
-0.800226,
3.71055,
-2.89947
],
[
-4.27156,
1.9913,
-4.33472
],
[
-5.54931,
2.87311,
-2.66898
],
[
-4.11072,
4.57248,
0.307862
],
[
-5.75904,
4.22795,
-0.306494
],
[
-4.9487,
5.6843,
-0.832361
]
] | [
false,
false,
false
] | [
0,
0,
0
] | 0 | 10301262037897035844828924879307780123597740549599590630235981769765125811718160070088677760858908872226251594390768983810751570688251915616628251058506073 | 1 | FHI-aims | DFT-PBE+MBE | null | [
[
0.29944301394684436,
5.4465314499145085,
3.9236188122087956
],
[
-1.959298624488553,
-1.2102531121720461,
-0.35189189761461187
],
[
0.6358782103671289,
-0.2433567492438951,
-0.1505042290488279
],
[
0.09584724521044219,
0.30700831551334185,
0.09902063033388761
],
[
-1.3099818783226305,
-1.8722625315496728,
1.535444863732985
],
[
0.4332802496614793,
-3.221692735190673,
-1.9432539060453338
],
[
0.5568514674186877,
1.7739691172381982,
-0.052396846743086783
],
[
-0.4976074286696972,
-2.2611518153301926,
0.5552469955743657
],
[
0.4006192738856305,
0.7161018025832263,
-0.8281893383454797
],
[
0.02271693628988427,
-0.0797665345609852,
-3.417100060187526
],
[
0.6743465069373451,
-0.36376585654467236,
-0.697810823557956
],
[
0.15680806883285714,
0.5662614779651164,
-0.13690611334767988
],
[
0.18682470155284775,
0.42167905094495356,
-0.4844854508293777
],
[
0.857898085927776,
1.3818665533586438,
1.4584475608470913
],
[
-0.5299917414626603,
-1.02630258342573,
0.3540787493743188
],
[
-0.11291535650571567,
-1.1042842514701665,
0.16511316201189874
],
[
-3.3282470112952103,
-0.6750099777270242,
-2.037497113052493
],
[
-1.272276789981065,
-0.7207114068278594,
-0.03981336434500485
],
[
1.9494376272615583,
0.2686636066392423,
0.26266721835186824
],
[
1.0758287264905972,
0.8718439817422068,
0.8860283801280909
],
[
1.6343323662678977,
1.1573055413094218,
0.5243760900075334
],
[
-1.2659543036323582,
-0.8831229851667513,
-0.1341897858793467
],
[
1.0640640451023664,
-0.04660253517988953,
0.5830954230993267
],
[
-2.063441856416218,
-3.5434847410058046,
0.4952961219317957
],
[
0.30978275088090185,
0.847360608679932,
0.6565715607484919
],
[
0.9765769654829195,
0.24626214420523485,
0.30379069900391786
],
[
-0.7320207651251341,
-0.008066026874237645,
-0.8473562722695419
],
[
0.11276921947557068,
0.19271875055501642,
0.9696994186042854
],
[
0.832955053364155,
-0.5872366950218334,
0.1849487704181081
],
[
0.9284558193844312,
3.6439550333330892,
-1.5905606397906389
],
[
0.8565364530652974,
0.6246512438672652,
-0.10604431424266668
],
[
2.186613257135463,
2.496167912829848,
0.8219752622565246
],
[
-1.0082024064576223,
-0.1284197582143338,
-0.7112406865359696
],
[
-2.509580430166301,
-0.672152283279975,
1.463594879980092
],
[
-1.630329859477873,
-1.0409639869545202,
-0.1702990751973707
],
[
-0.06297031619716842,
-1.8150609420944,
-0.9592660152058028
],
[
0.9211836591603018,
-1.07529101160223,
-0.24443521450790284
],
[
2.5864823320236128,
1.5815842702832161,
-0.6294212952963305
],
[
1.3926381967675514,
1.116452219024673,
-0.18702851284118052
],
[
-0.8952259065654068,
1.7024487006749496,
0.16691710873416343
],
[
-1.5921130747102803,
-2.30408661460217,
-0.1645802171749605
],
[
0.32232495065207045,
0.4840734918423222,
-0.04294368891327697
],
[
-0.48170581176934973,
0.454165269382083,
0.125951907061351
],
[
0.23195849453362422,
-1.3962547630328608,
0.29986407939571913
],
[
-0.34113109523167967,
0.4130704090386078,
0.4737224802412506
],
[
1.8561917946441127,
2.1200710397000027,
0.39671303540626507
],
[
0.2981958623186633,
-2.3394240228707632,
2.1286614686827097
],
[
0.8285189055351242,
1.280914919478063,
-1.0704992781212144
],
[
0.7482215943423958,
-0.6651533169104193,
-0.840058093583072
],
[
1.0188179390924874,
0.7540323842650752,
2.247886735947001
],
[
-2.375355519362795,
-1.6568470090130856,
-1.9402270915930724
],
[
0.7614433096216865,
0.31255024799183767,
0.38678048740783416
],
[
-0.3809727329724277,
1.0140001871491318,
-0.4988823333243747
],
[
-0.6260909321167649,
1.4680397006299026,
0.5945522193498634
],
[
-1.4970763046017401,
-1.0608984655176232,
-0.30913705937382197
],
[
-0.525369127986857,
-0.5606458265099897,
-0.5716039355656695
],
[
-1.2631096184164794,
-0.2317893745284119,
0.2897736860590901
],
[
-0.24550934336152058,
0.04487360835737288,
-0.7047924442859516
],
[
0.9335554380031411,
-0.37659512668366285,
-0.8139702486764752
],
[
0.35908513516964224,
-0.5379533909388092,
0.3225582495310556
]
] | null | [] | null | null | null | -50,081.326135 | null | 1.880656 | 6.719312 | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} | MD_8281391655852507181021651 | 2024-08-16T14:29:35 | 13149316349398467074423388440492258142644305940775410021036353730763307062942275736123233192549602260225285911745774989288699910347310488946998440833066197 | PO_1314931634939846707442338 | null | null | null | [
"md22_AT-AT_15769"
] | [
"DS_eqt5dbhsmm68_0"
] | 2023-12-02T04:20:44 | 10247810762722521180400336963763317620777505867192035187810475849820498782071322812704917418368322611505777749248500790891395649075345763741697771791284857 | CO_1024781076272252118040033 | MD22_AT_AT | [
"Stefan Chmiela",
"Valentin Vassilev-Galindo",
"Oliver T. Unke",
"Adil Kabylda",
"Huziel E. Sauceda",
"Alexandre Tkatchenko",
"Klaus-Robert Müller"
] | Dataset containing MD trajectories of AT-AT DNA base pairs from the MD22 benchmark set. {DESC} | [
"C",
"H",
"N",
"O"
] | 4 | 19,999 | 20,001 | 1,200,060 | 0 | 19,999 | 0 | 19,999 | 0 | 19,999 | -50,081.058815 | 0.225768 | 0 | 2023-12-01T23:24:59 | [
[
0,
0,
0
]
] | [
0
] | 2023 | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | CC0-1.0 | {'source-publication': 'https://doi.org/10.1126/sciadv.adf0873', 'source-data': 'http://sgdml.org/', 'other': None} | 10.60732/3e801453 | 10775358422582224270499042887942434282022649429522670162902419769876441891219243980389007507223712799641938009572539669549945113269428991556737039047300460 | DS_eqt5dbhsmm68_0 | MD22_AT_AT__Chmiela-Vassilev-Galindo-Unke-Kabylda-Sauceda-Tkatchenko-Müller__DS_eqt5dbhsmm68_0 |
C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | 4 | 60 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-5.33109,
-3.24297,
-6.69417
],
[
-5.42661,
-3.99947,
-5.58521
],
[
-5.76547,
-5.25624,
-5.57833
],
[
-6.25532,
-5.68259,
-6.75653
],
[
-6.30454,
-4.97828,
-7.96418
],
[
-5.72911,
-3.67265,
-7.90861
],
[
-6.76437,
-7.01741,
-7.04579
],
[
-7.03442,
-6.97118,
-8.44243
],
[
-6.70096,
-5.85087,
-9.00719
],
[
-5.5942,
-3.00902,
-9.06108
],
[
-5.2524,
-3.57025,
-4.6579
],
[
-6.82987,
-7.78292,
-6.36715
],
[
-7.66814,
-7.74631,
-8.97352
],
[
-5.69206,
-3.46029,
-10.0142
],
[
-5.2832,
-2.05771,
-9.18037
],
[
-3.78146,
-0.710443,
-6.33719
],
[
-2.91382,
-0.850011,
-5.19098
],
[
-1.91791,
0.0622468,
-5.31318
],
[
-1.79172,
0.898089,
-6.40107
],
[
-2.71555,
1.13526,
-7.40817
],
[
-3.69923,
0.0807094,
-7.49374
],
[
-4.38557,
-0.0837904,
-8.50414
],
[
-3.17927,
-1.47162,
-4.19653
],
[
-2.17164,
2.00926,
-8.51716
],
[
-4.45855,
-1.52312,
-6.48973
],
[
-1.09183,
0.0921432,
-4.71935
],
[
-0.863001,
1.42917,
-6.42638
],
[
-2.16016,
1.3552,
-9.44882
],
[
-1.13274,
2.32879,
-8.21265
],
[
-2.63707,
2.96824,
-8.68778
],
[
-0.135334,
4.93673,
-4.56293
],
[
-0.254716,
4.35872,
-5.76266
],
[
-1.03956,
4.6544,
-6.78425
],
[
-1.86322,
5.65993,
-6.41817
],
[
-1.92872,
6.26421,
-5.18176
],
[
-0.892205,
5.96034,
-4.26193
],
[
-2.93598,
6.27854,
-7.05887
],
[
-3.53596,
7.0875,
-6.17768
],
[
-2.92768,
7.18419,
-5.07596
],
[
-0.601633,
6.65966,
-3.18079
],
[
0.475031,
3.50913,
-5.86044
],
[
-3.35592,
6.03337,
-7.9792
],
[
-4.48779,
7.58112,
-6.35596
],
[
-1.16045,
7.42833,
-2.77572
],
[
0.123093,
6.20274,
-2.5313
],
[
0.447199,
3.08755,
-2.49271
],
[
0.494056,
1.70356,
-2.75586
],
[
0.502637,
0.89048,
-1.62037
],
[
0.649729,
1.46639,
-0.385381
],
[
0.666366,
2.7844,
-0.163166
],
[
0.515324,
3.77506,
-1.27043
],
[
0.629532,
4.94791,
-1.20338
],
[
0.547397,
1.09007,
-3.78632
],
[
0.996333,
3.25248,
1.22185
],
[
0.178757,
3.81699,
-3.20538
],
[
0.425319,
-0.112712,
-1.72475
],
[
0.853939,
0.76131,
0.380388
],
[
1.93753,
3.81132,
1.34656
],
[
0.840627,
2.44461,
1.91632
],
[
0.244779,
3.96121,
1.54667
]
] | [
false,
false,
false
] | [
0,
0,
0
] | 0 | 9518583321883827756309286611002083127058567999020198327658473322016313184346576623644999130636516673708465185817298791726426742834353109625518799957033982 | 1 | FHI-aims | DFT-PBE+MBE | null | [
[
-0.04080176236521107,
1.7021668339995955,
-0.47373982588281077
],
[
-0.2933677029903713,
-0.18563782602908854,
-2.606798414701041
],
[
-1.3327003323561515,
-1.9330676780390843,
0.1877344804526822
],
[
-0.24796548620645015,
-1.9634659148734002,
0.08387484976452741
],
[
0.5864301226892824,
-1.641656563416708,
0.14632956676631778
],
[
-0.25183746704373416,
-1.542851452679206,
0.07901373371727091
],
[
0.4958338368201631,
2.238129812569367,
-0.8368578227152083
],
[
-0.6354532421489031,
-1.2078420679951734,
1.0238221566826158
],
[
-0.43174776222963235,
1.6909181854477817,
0.1375648140859299
],
[
0.17905298685178345,
0.2719605794588044,
-2.453671091007266
],
[
0.8494290764359902,
1.171355510973214,
1.7000896934227572
],
[
-0.06810419245795966,
0.3657324186565642,
-0.44673699838391134
],
[
1.150358611864547,
0.5898038499727485,
0.729167407088475
],
[
-0.21765657942616956,
0.08199111309108564,
1.9722775007860007
],
[
0.3793496145634285,
0.6439656157445894,
0.8607601167852151
],
[
-0.8857812047358575,
-1.9174999647387716,
-0.08156007389831374
],
[
-1.9465799328145095,
1.8136385994864608,
-1.7238618951810625
],
[
1.6773625665684564,
0.9555020109872313,
-0.943503163437937
],
[
-1.0563322253768908,
0.4050159603801117,
-0.21456688702325227
],
[
2.402275955064283,
-0.4031634458614783,
1.3148213123179369
],
[
0.23719124095130878,
0.9641965138193003,
0.0334867584064278
],
[
-0.5924230418483444,
-0.7728263868955922,
-0.04694381067758718
],
[
0.010234839166721913,
-1.3960639609756984,
0.7812476958730874
],
[
0.7826787113018071,
-1.1843994334265127,
-0.35665501078705303
],
[
0.4552537083899879,
0.44374487521477046,
0.49336641930821923
],
[
-0.1610139532701757,
-0.2929236545664292,
0.5463096537604535
],
[
0.5659796112897626,
0.3763969527288371,
0.23992101129185112
],
[
0.06610770911437636,
1.0492985677242144,
0.6419101572197012
],
[
-0.7239116776957231,
-0.48721738937511516,
-0.5292718973379104
],
[
-0.8427510044352988,
0.2243333505037439,
-0.22344135088650868
],
[
1.0332928769745053,
-1.3482984005291947,
-0.12905287413128244
],
[
1.4699954217158195,
-1.5287841373738538,
-0.039578634450590934
],
[
-0.3090295163961485,
0.5127805286245148,
-0.23879918192394278
],
[
-0.9604541916526789,
-0.0611030578832089,
-0.34015713745807236
],
[
1.4273988624542668,
0.6442691644718936,
1.5011265119060553
],
[
-1.553653450960844,
1.3359526401486959,
-0.6262730613531474
],
[
-0.15838261944548768,
-1.894525662492237,
-2.8950786410217946
],
[
-2.2222585505417505,
1.232230040028867,
-1.4865128088915556
],
[
0.8688258401107255,
0.21023828217189505,
3.0421046352967562
],
[
1.2225078079343539,
0.3580821234464216,
2.72588925324324
],
[
-0.7420205274846109,
0.5090035151747732,
-0.31533855987264586
],
[
0.6420706044041335,
0.08286836891299464,
0.8626898194087917
],
[
0.06230467720229432,
0.09453981747783931,
-0.45952073621380624
],
[
0.17091484547275912,
-0.7645091517674584,
-0.7422633664664542
],
[
-1.2195070119444327,
0.7437420824094644,
-0.8375993488919083
],
[
-0.731140473815952,
0.007060369940678986,
-0.7781254803922447
],
[
-0.2818055319673561,
-0.0489398603801315,
2.253831954591772
],
[
-0.0707971033101865,
1.6865861114681124,
0.9623101752996245
],
[
-0.10697620883549043,
-0.6907294653909891,
-0.9814120630678358
],
[
0.45432138015612517,
1.6700383694196461,
0.7151044281935126
],
[
0.9571455105250637,
-6.0302556525203945,
0.8442080383263588
],
[
-0.1161845762987814,
3.93058742370562,
0.30006528883781786
],
[
-0.2517828282728194,
0.2383703109363659,
-3.192664804039616
],
[
-0.7181876159808449,
0.7589498736474024,
-0.19880620346058167
],
[
0.6113428003801732,
-0.7360449539671091,
-1.052776368857042
],
[
0.12659152759388476,
0.03130953347778681,
-0.29618159969248076
],
[
0.052290171047491334,
-0.5577144130863095,
0.9757140198152977
],
[
0.12585954152004278,
-0.482529729743461,
-0.1454830994581782
],
[
0.5812784671458919,
-0.5907058233338809,
0.5020782677818484
],
[
-0.4730546730411814,
0.6279902798676109,
0.03640524932714552
]
] | null | [] | null | null | null | -50,081.502617 | null | 1.751105 | 6.16383 | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} | MD_8281391655852507181021651 | 2024-08-16T14:34:40 | 10359087218597536431808689744831327413960962004462501295227530814605610077882568782592529891201557568066539901182416510577602567393025672600841011236189246 | PO_1035908721859753643180868 | null | null | null | [
"md22_AT-AT_11895"
] | [
"DS_eqt5dbhsmm68_0"
] | 2023-12-02T04:20:44 | 10254032957940771309047801930961390309213693951194078589170309552403150491350726436769578082034865443470168283979236593818367990610785723513764079743073152 | CO_1025403295794077130904780 | MD22_AT_AT | [
"Stefan Chmiela",
"Valentin Vassilev-Galindo",
"Oliver T. Unke",
"Adil Kabylda",
"Huziel E. Sauceda",
"Alexandre Tkatchenko",
"Klaus-Robert Müller"
] | Dataset containing MD trajectories of AT-AT DNA base pairs from the MD22 benchmark set. {DESC} | [
"C",
"H",
"N",
"O"
] | 4 | 19,999 | 20,001 | 1,200,060 | 0 | 19,999 | 0 | 19,999 | 0 | 19,999 | -50,081.058815 | 0.225768 | 0 | 2023-12-01T23:24:59 | [
[
0,
0,
0
]
] | [
0
] | 2023 | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | CC0-1.0 | {'source-publication': 'https://doi.org/10.1126/sciadv.adf0873', 'source-data': 'http://sgdml.org/', 'other': None} | 10.60732/3e801453 | 10775358422582224270499042887942434282022649429522670162902419769876441891219243980389007507223712799641938009572539669549945113269428991556737039047300460 | DS_eqt5dbhsmm68_0 | MD22_AT_AT__Chmiela-Vassilev-Galindo-Unke-Kabylda-Sauceda-Tkatchenko-Müller__DS_eqt5dbhsmm68_0 |
C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | 4 | 60 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.149993,
-2.50301,
-4.80337
],
[
1.06556,
-3.05929,
-4.53614
],
[
1.38058,
-4.14198,
-3.86363
],
[
0.285249,
-4.69518,
-3.36344
],
[
-1.06514,
-4.2778,
-3.48192
],
[
-1.25148,
-3.14253,
-4.29752
],
[
0.214583,
-5.75994,
-2.55867
],
[
-1.12981,
-6.09765,
-2.23685
],
[
-1.91209,
-5.17657,
-2.78707
],
[
-2.53249,
-2.65204,
-4.47809
],
[
2.00634,
-2.69684,
-5.01295
],
[
1.05344,
-6.35326,
-2.32655
],
[
-1.43585,
-6.84222,
-1.5666
],
[
-3.39525,
-3.3252,
-4.23795
],
[
-2.66475,
-2.35759,
-5.45603
],
[
-0.415345,
-0.231481,
-6.58573
],
[
0.504391,
0.820371,
-6.47407
],
[
0.130159,
1.9121,
-7.2185
],
[
-1.1108,
1.90789,
-7.93282
],
[
-2.05698,
0.970338,
-7.89266
],
[
-1.74843,
-0.211215,
-7.00169
],
[
-2.49884,
-1.21987,
-6.90991
],
[
1.56691,
0.840966,
-5.86504
],
[
-3.54727,
0.948494,
-8.3893
],
[
-0.232065,
-1.11439,
-6.18654
],
[
0.62234,
2.79312,
-7.15525
],
[
-1.11867,
2.71918,
-8.65674
],
[
-4.17767,
0.934664,
-7.4657
],
[
-3.8232,
0.015745,
-8.92356
],
[
-3.66234,
1.86013,
-9.04306
],
[
-4.63622,
5.64343,
-5.69176
],
[
-3.95313,
5.74852,
-6.86691
],
[
-4.41049,
5.31865,
-8.09288
],
[
-5.55724,
4.6354,
-7.96298
],
[
-6.37027,
4.59343,
-6.77173
],
[
-5.84532,
5.14077,
-5.59727
],
[
-6.31817,
4.18678,
-8.96802
],
[
-7.62419,
3.96395,
-8.44809
],
[
-7.65534,
4.15671,
-7.15752
],
[
-6.50993,
5.1838,
-4.31685
],
[
-3.05179,
6.40031,
-6.97067
],
[
-6.0669,
4.1757,
-9.93131
],
[
-8.43144,
3.60638,
-9.17983
],
[
-7.29589,
4.44558,
-4.23867
],
[
-6.5508,
6.08055,
-3.73522
],
[
-3.0648,
3.30491,
-3.81979
],
[
-1.63217,
3.39371,
-3.9084
],
[
-1.06346,
2.14131,
-3.64686
],
[
-1.7381,
1.17157,
-2.97885
],
[
-3.04333,
1.20629,
-2.5981
],
[
-3.82305,
2.35459,
-3.1345
],
[
-5.01644,
2.44438,
-3.09806
],
[
-1.06797,
4.41231,
-4.21593
],
[
-3.75391,
0.0388408,
-1.89904
],
[
-3.51217,
4.1659,
-4.14588
],
[
-0.0238434,
2.15075,
-3.71743
],
[
-1.11813,
0.316856,
-2.69151
],
[
-4.39822,
-0.447664,
-2.59927
],
[
-4.44019,
0.410567,
-1.25006
],
[
-3.1077,
-0.832947,
-1.64928
]
] | [
false,
false,
false
] | [
0,
0,
0
] | 0 | 6467605153584376227034519754324754245873539170409954035277700447669544799828187855227424487556930391376995733705449720469511273452692707316075964744693754 | 1 | FHI-aims | DFT-PBE+MBE | null | [
[
-0.1101972944732265,
-0.8120275368217285,
0.2555767537230823
],
[
0.8030858585974263,
0.7562786448471259,
-1.4727230238511666
],
[
-0.043249405845776155,
-0.5885029268557307,
0.530854687130282
],
[
-1.6066573951585392,
0.09511179000828812,
0.7316001333172982
],
[
0.5026766924156766,
-1.0533270929765794,
0.34068010855111347
],
[
-0.8578026848991949,
-0.17510902160202446,
0.746274546077259
],
[
1.1275967937271256,
-3.6353169038360913,
1.816951617024466
],
[
1.5585622675223911,
3.652714582321009,
-2.3162242272839464
],
[
-0.021712580279442627,
0.49913818153738826,
-0.3810382127693176
],
[
-1.8465389451158407,
-1.6730695202822976,
-0.4200208076117949
],
[
-1.0419310064715037,
0.8538999155481415,
-0.01788444055120216
],
[
-1.1034690063168355,
0.8267886777894904,
-0.2491311133192981
],
[
-0.2066577081128231,
-1.1511695206074881,
0.7702895868174076
],
[
2.8727027634090883,
1.4981907620719854,
-0.23785341081787084
],
[
0.07007465733920262,
0.8248329567035738,
0.10537086970909047
],
[
-0.7649211107545142,
1.15715810335616,
-0.25075423172829736
],
[
0.36001442791623195,
0.42244312645568205,
-0.13314687918053744
],
[
-2.73100621750351,
-0.5783383809014317,
-1.2154784866920678
],
[
1.6933899393701155,
1.416371370832346,
-0.444885351147356
],
[
-2.0590837639742086,
-2.260609764031435,
1.7149462354191007
],
[
-0.30372001551455985,
-0.16654417744061834,
-2.043498705032335
],
[
1.1041715048000251,
1.5869917740396198,
0.19248848716330424
],
[
-0.20412437716295043,
-0.8048854689093008,
0.4065683952997529
],
[
1.5584278388002994,
0.8565407894756876,
-0.08333453302992601
],
[
1.0401010412868985,
-1.6556024592311387,
1.5637312687073417
],
[
0.3169946350006095,
-0.13958558132769752,
0.11013701836880468
],
[
-0.44961203847252074,
0.3685350406916596,
0.13257490665008861
],
[
0.2329480633846357,
0.439399792003931,
-0.6152585789623968
],
[
0.4429946762172902,
0.39278121210559824,
0.02683114901155695
],
[
-0.4664850113002415,
-0.7695350514095372,
0.6296337794054434
],
[
2.4768925686460337,
1.2283879804232745,
-0.27208329987284313
],
[
-1.4491286149188543,
0.20006246155058185,
-1.0742893008021264
],
[
0.891891206975451,
-0.41493593278841134,
1.358853223418599
],
[
0.4040051431181888,
1.322305956651179,
1.599775511869515
],
[
-1.1664597036428372,
-0.8477292035630869,
-1.7895975402839719
],
[
-1.3953354440301682,
-0.06901613956298915,
1.8244839618719988
],
[
-2.0892911987513614,
-0.47178410479689403,
0.0735455202154061
],
[
0.7811783133068465,
-0.5840754518474801,
-1.220400312484785
],
[
-0.10590164634083372,
0.16706975037989352,
0.6504051851738275
],
[
-0.7298091958262037,
-0.7125589552945478,
-1.2217619453472637
],
[
-0.47922104861584575,
-0.6770394177895719,
0.721851882760445
],
[
0.2875998435305534,
0.07049919191638943,
-0.7733120648592788
],
[
1.007096621808157,
0.5114926147386671,
1.4322946697846437
],
[
1.4598742398654212,
2.029322979467231,
0.006867573134736948
],
[
0.21154701082761496,
-1.8685679098973422,
-1.2647704635958719
],
[
1.8631994338344486,
0.7045756237664487,
-0.08244296705372982
],
[
-2.4105454896781264,
-1.2932910347312923,
0.3068834268941082
],
[
1.4240338079915806,
1.6487335851732845,
-0.5423678567158896
],
[
-0.03817767034587447,
-1.367625781637689,
1.1406840802843246
],
[
0.18401253941489432,
-0.19098245183483664,
-0.4960463209292759
],
[
1.7263813496176872,
-1.0295158635247639,
-0.0695256677838211
],
[
-2.4848238632494524,
0.19121575071382182,
0.34816215103812187
],
[
0.8919345710793517,
0.49254683774449803,
-0.42936663928445074
],
[
2.555160439776215,
-0.41966435467773205,
-2.8677289006916906
],
[
-0.30805122221215114,
-0.0654099806826158,
0.11640399866451842
],
[
-0.9616120132268249,
-0.34146586611379226,
0.1590213726959434
],
[
-0.02551227315552431,
0.025095327296520104,
-0.15332809949483453
],
[
-0.7402642812766369,
-0.27120734497405113,
-1.2330019210782976
],
[
-1.640988756216639,
0.9086644423642006,
2.889254841867945
],
[
-0.006253667515816251,
0.9413349582429075,
0.668271195980872
]
] | null | [] | null | null | null | -50,080.742326 | null | 1.752907 | 4.597427 | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} | MD_8281391655852507181021651 | 2024-08-16T15:23:06 | 10594184484925060598571608586363690428409693746056343359045661147695821997309079288391441645996256229332838167813874213236008142538567626076510755537564888 | PO_1059418448492506059857160 | null | null | null | [
"md22_AT-AT_6553"
] | [
"DS_eqt5dbhsmm68_0"
] | 2023-12-02T04:20:42 | 1026665534209476914146693271249919620909290862761492183390934289261065334526770316436302825164150176852705020849183138846575990100250039639210519035287451 | CO_1026665534209476914146693 | MD22_AT_AT | [
"Stefan Chmiela",
"Valentin Vassilev-Galindo",
"Oliver T. Unke",
"Adil Kabylda",
"Huziel E. Sauceda",
"Alexandre Tkatchenko",
"Klaus-Robert Müller"
] | Dataset containing MD trajectories of AT-AT DNA base pairs from the MD22 benchmark set. {DESC} | [
"C",
"H",
"N",
"O"
] | 4 | 19,999 | 20,001 | 1,200,060 | 0 | 19,999 | 0 | 19,999 | 0 | 19,999 | -50,081.058815 | 0.225768 | 0 | 2023-12-01T23:24:59 | [
[
0,
0,
0
]
] | [
0
] | 2023 | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | CC0-1.0 | {'source-publication': 'https://doi.org/10.1126/sciadv.adf0873', 'source-data': 'http://sgdml.org/', 'other': None} | 10.60732/3e801453 | 10775358422582224270499042887942434282022649429522670162902419769876441891219243980389007507223712799641938009572539669549945113269428991556737039047300460 | DS_eqt5dbhsmm68_0 | MD22_AT_AT__Chmiela-Vassilev-Galindo-Unke-Kabylda-Sauceda-Tkatchenko-Müller__DS_eqt5dbhsmm68_0 |
C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | 4 | 60 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-4.07218,
-3.40644,
-6.8246
],
[
-3.1633,
-4.30123,
-6.30928
],
[
-3.47765,
-5.48146,
-5.68321
],
[
-4.71183,
-5.94914,
-6.05893
],
[
-5.7275,
-5.14915,
-6.73595
],
[
-5.29719,
-3.77743,
-7.1583
],
[
-5.43763,
-6.93666,
-5.46482
],
[
-6.70019,
-6.92331,
-5.93334
],
[
-6.90612,
-5.81673,
-6.73007
],
[
-5.90954,
-2.79253,
-7.90348
],
[
-2.19604,
-3.75267,
-6.01027
],
[
-5.06902,
-7.49483,
-4.73578
],
[
-7.50633,
-7.58315,
-5.64849
],
[
-6.783,
-3.01606,
-8.35759
],
[
-5.4172,
-1.96162,
-8.22819
],
[
-3.31136,
-0.819452,
-6.63352
],
[
-2.46984,
-0.661584,
-5.50421
],
[
-2.06127,
0.671394,
-5.41347
],
[
-2.24905,
1.54181,
-6.3851
],
[
-2.9193,
1.35348,
-7.53799
],
[
-3.67314,
0.117117,
-7.597
],
[
-4.62082,
-0.0394932,
-8.38988
],
[
-2.18569,
-1.60693,
-4.75601
],
[
-3.27435,
2.39985,
-8.49944
],
[
-3.74669,
-1.78696,
-6.73284
],
[
-1.65947,
0.971827,
-4.58654
],
[
-1.8555,
2.50965,
-6.06215
],
[
-2.87421,
2.21371,
-9.48825
],
[
-2.79602,
3.34789,
-8.14717
],
[
-4.38311,
2.57065,
-8.64731
],
[
-0.77937,
4.96619,
-4.69296
],
[
-0.357234,
4.66329,
-5.93159
],
[
-0.867494,
5.1231,
-7.04607
],
[
-1.71163,
6.14121,
-6.81435
],
[
-2.23729,
6.66711,
-5.5331
],
[
-1.78265,
5.86606,
-4.48046
],
[
-2.41592,
6.7469,
-7.75743
],
[
-3.25761,
7.61096,
-7.06886
],
[
-3.24436,
7.53984,
-5.7755
],
[
-2.17093,
5.98844,
-3.12211
],
[
0.382137,
3.85758,
-6.016
],
[
-2.23899,
6.48528,
-8.73042
],
[
-3.9863,
8.13623,
-7.70205
],
[
-3.01313,
6.62289,
-2.96064
],
[
-1.74293,
5.39686,
-2.37424
],
[
0.124544,
3.11375,
-2.70254
],
[
0.699603,
2.05066,
-3.3083
],
[
0.733999,
0.905305,
-2.43764
],
[
0.373208,
0.816756,
-1.03949
],
[
-0.232341,
1.93028,
-0.595311
],
[
-0.762921,
2.97595,
-1.57298
],
[
-1.69643,
3.70763,
-1.21234
],
[
0.925959,
1.98056,
-4.50921
],
[
-0.635446,
2.20725,
0.857602
],
[
-0.239343,
3.82126,
-3.39044
],
[
1.18796,
0.020074,
-2.88691
],
[
0.550437,
-0.0929764,
-0.519784
],
[
-0.0548947,
3.04936,
1.146
],
[
-0.523941,
1.32548,
1.41073
],
[
-1.71091,
2.41994,
0.909535
]
] | [
false,
false,
false
] | [
0,
0,
0
] | 0 | 3114867699391190110675096934503942530681301765988500709428242188732240863483076088753200870723405311581599779412510760803430470452852984706083806051095605 | 1 | FHI-aims | DFT-PBE+MBE | null | [
[
2.001730400155284,
-1.7130078599747438,
0.07640148009829918
],
[
-0.7252993290205422,
1.0548491730234903,
2.6824470939556257
],
[
0.26433803727515814,
0.01896056415359928,
-2.003369563282726
],
[
-0.19291952635607615,
3.716889119683497,
0.763451067632284
],
[
1.5243002890305326,
0.5895306561181748,
-0.5760704382674307
],
[
-0.5021346411169192,
-0.6214466365890113,
-0.8918608521027207
],
[
0.6568751094757961,
-0.5101006270034582,
-0.5400261951052576
],
[
-0.9711564524953454,
2.7271554850771373,
-1.5458912763626376
],
[
-0.6678939282769368,
-1.4203001586457396,
0.9348563611201589
],
[
-1.3121674291592205,
-1.8696346668532966,
0.5476192496982514
],
[
-1.1150255400063436,
-1.273005306926595,
-0.5112844670399445
],
[
0.4362212031880175,
-0.9455456127316552,
0.7029581426909565
],
[
0.13341617026576014,
-0.28448369902425674,
0.06326909487304352
],
[
-0.224999856780696,
0.08023963693454068,
0.0659290490063059
],
[
0.32409247152705856,
0.22685150401725132,
0.1806656978758465
],
[
0.0776386579825831,
-0.34626150236415887,
0.5133182435128822
],
[
-0.8265458388076472,
-0.8775376885843547,
-1.041575420819519
],
[
-0.6591864162136977,
-3.147145504175163,
-0.03192630112756495
],
[
0.28943587968970447,
2.7642144482705846,
-0.5818638825485499
],
[
-0.9400860720505704,
-0.7738584525684264,
0.28937603722632166
],
[
-0.06475431543163884,
0.27761525860744174,
0.049853975690355996
],
[
0.31814508467709224,
-0.8289048460598393,
0.21589339496157145
],
[
-0.03808426406607259,
1.4057211469143602,
-0.3235452165358331
],
[
-0.1551389844737233,
1.9092477757664885,
-0.0120761657465489
],
[
0.461038479850327,
0.01014980215897285,
0.09310533292080769
],
[
1.2741891469630808,
0.5043375375950694,
1.9497802036823733
],
[
-0.007805928979041885,
0.2015498503143722,
-0.6001722072153803
],
[
0.18085996906132118,
-0.23797006025736345,
-0.5278582275507512
],
[
-0.37020585961494945,
-0.2818952956624303,
-0.32567656224254726
],
[
0.9090113551954053,
-0.3489283947540454,
0.3920726426478626
],
[
-0.16363314514577149,
-0.013537926324934,
0.1681070197451957
],
[
-0.08827066897693055,
-0.7992828266853442,
0.9982329989708759
],
[
-0.052491814130629096,
1.1835885246835713,
-0.8928365444404841
],
[
0.20994904359887812,
-1.0000976554386014,
2.2369936730471722
],
[
1.5282637681270468,
-2.473145910069023,
-1.727261640926869
],
[
0.7121643419490523,
0.04085874279773645,
3.4319522657734796
],
[
-0.10389518925335328,
0.6653267733260216,
-0.08966222307110057
],
[
-1.9464975410170982,
0.6251976315764127,
-2.8312553529009015
],
[
0.14032493929920267,
0.5190466416381505,
0.407751368054161
],
[
-0.9861907873176812,
1.1389061520244002,
-1.9023919109398046
],
[
0.02384631101187132,
0.16930083352557906,
0.20682682811803538
],
[
-0.5521638077870336,
0.6395815048402396,
0.08030424944935256
],
[
0.1820771994578108,
0.23209812694818413,
0.5788630865586288
],
[
1.6760096065267578,
-1.3163173739025074,
0.08107699778086114
],
[
-0.8118540804061263,
0.35719792936788847,
-0.7273894788285508
],
[
-2.786481915623539,
1.6552859012726642,
1.0339520113537943
],
[
-0.881436121525018,
-2.7316566790620187,
0.8180204559807907
],
[
1.6840189565171975,
-2.6565110234126807,
-0.6886783432764911
],
[
0.117690611627249,
2.2865545073951603,
-3.255052740321399
],
[
-1.8763300844955482,
0.8210039063291513,
0.964552099471285
],
[
2.2052338033503776,
-0.7133134907024182,
1.8973399928353858
],
[
1.0203530283705684,
-0.06780237829481153,
-1.5394256884710593
],
[
0.6979582615112182,
0.0009438544126795319,
0.10232974510254188
],
[
-1.0451052588770269,
-0.36003177355779226,
-2.523756155731405
],
[
0.37276607630924047,
0.3639831107052143,
-0.3104171677209675
],
[
-1.1283339834934356,
2.171401129487135,
0.8905599289857029
],
[
0.4357138431723806,
-0.6782406034676183,
0.39943326564394926
],
[
0.4800579758211272,
0.7855537513904165,
0.9318642379510179
],
[
0.7645351702297989,
-1.2580837187744007,
1.316438793393429
],
[
0.09382734525075256,
0.40490581555620414,
-0.06426473469860115
]
] | null | [] | null | null | null | -50,080.637696 | null | 1.721126 | 3.979642 | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} | MD_8281391655852507181021651 | 2024-08-16T14:34:43 | 13316766738224601838504875975923917313927243412218911731706476774699585133078593833274224942655619255328940065509991646257425754380187290778161392384279056 | PO_1331676673822460183850487 | null | null | null | [
"md22_AT-AT_11142"
] | [
"DS_eqt5dbhsmm68_0"
] | 2023-12-02T04:20:44 | 10268175347853040982413928866827904878634077090099712413706186743020883971641101272182114225681491392602636541535392838065655668575972867718490402628656449 | CO_1026817534785304098241392 | MD22_AT_AT | [
"Stefan Chmiela",
"Valentin Vassilev-Galindo",
"Oliver T. Unke",
"Adil Kabylda",
"Huziel E. Sauceda",
"Alexandre Tkatchenko",
"Klaus-Robert Müller"
] | Dataset containing MD trajectories of AT-AT DNA base pairs from the MD22 benchmark set. {DESC} | [
"C",
"H",
"N",
"O"
] | 4 | 19,999 | 20,001 | 1,200,060 | 0 | 19,999 | 0 | 19,999 | 0 | 19,999 | -50,081.058815 | 0.225768 | 0 | 2023-12-01T23:24:59 | [
[
0,
0,
0
]
] | [
0
] | 2023 | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | CC0-1.0 | {'source-publication': 'https://doi.org/10.1126/sciadv.adf0873', 'source-data': 'http://sgdml.org/', 'other': None} | 10.60732/3e801453 | 10775358422582224270499042887942434282022649429522670162902419769876441891219243980389007507223712799641938009572539669549945113269428991556737039047300460 | DS_eqt5dbhsmm68_0 | MD22_AT_AT__Chmiela-Vassilev-Galindo-Unke-Kabylda-Sauceda-Tkatchenko-Müller__DS_eqt5dbhsmm68_0 |
C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | 4 | 60 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.144708,
-1.91305,
-4.18084
],
[
-0.675503,
-2.18199,
-2.99728
],
[
-0.330746,
-1.57921,
-1.87278
],
[
0.609434,
-0.629765,
-2.01358
],
[
1.25419,
-0.296272,
-3.20574
],
[
0.774939,
-0.952142,
-4.29489
],
[
1.04953,
0.322256,
-1.11424
],
[
2.14355,
0.905993,
-1.77577
],
[
2.29372,
0.676054,
-3.11904
],
[
1.28582,
-0.801043,
-5.51548
],
[
-1.33218,
-3.0945,
-2.9963
],
[
0.864435,
0.51988,
-0.154388
],
[
2.74893,
1.68605,
-1.40725
],
[
2.0507,
-0.0905381,
-5.71149
],
[
0.792564,
-1.20679,
-6.34536
],
[
-1.99461,
-2.9188,
-6.35477
],
[
-3.07052,
-3.56364,
-5.82833
],
[
-3.95826,
-3.96657,
-6.79014
],
[
-3.96643,
-3.72642,
-8.13532
],
[
-2.86499,
-3.08993,
-8.66065
],
[
-1.804,
-2.67423,
-7.73548
],
[
-0.779212,
-2.01848,
-8.04629
],
[
-3.26118,
-3.7943,
-4.64891
],
[
-2.81644,
-2.76468,
-10.1043
],
[
-1.24649,
-2.52317,
-5.67774
],
[
-4.77363,
-4.37104,
-6.36095
],
[
-4.8151,
-4.04559,
-8.71135
],
[
-2.47909,
-1.67868,
-10.1244
],
[
-3.75662,
-2.9041,
-10.6861
],
[
-2.07194,
-3.34678,
-10.7432
],
[
-4.84335,
3.48322,
-6.06963
],
[
-6.03263,
4.03283,
-6.26889
],
[
-7.09564,
3.58005,
-6.96456
],
[
-6.73634,
2.43685,
-7.55419
],
[
-5.66565,
1.65079,
-7.30151
],
[
-4.70061,
2.21914,
-6.53095
],
[
-7.49518,
1.672,
-8.46426
],
[
-6.6951,
0.514348,
-8.66329
],
[
-5.66015,
0.473935,
-7.9775
],
[
-3.57021,
1.50533,
-6.16905
],
[
-6.22159,
4.93024,
-5.6462
],
[
-8.3853,
1.88002,
-8.88528
],
[
-7.08152,
-0.143294,
-9.49373
],
[
-3.43972,
0.487901,
-6.33936
],
[
-3.04434,
2.06404,
-5.49632
],
[
-3.53777,
4.84987,
-3.8906
],
[
-3.80762,
6.11675,
-3.70977
],
[
-2.79986,
6.87944,
-3.08034
],
[
-1.60676,
6.26522,
-2.8885
],
[
-1.25217,
4.97626,
-3.11937
],
[
-2.36998,
4.13503,
-3.56944
],
[
-2.38848,
2.95983,
-3.66536
],
[
-4.92381,
6.63076,
-3.9437
],
[
0.144325,
4.29813,
-3.22301
],
[
-4.12247,
4.41326,
-4.68248
],
[
-3.04402,
7.80917,
-2.81936
],
[
-0.861803,
7.06038,
-2.61118
],
[
0.912215,
4.562,
-2.5
],
[
0.480927,
4.65794,
-4.1844
],
[
0.138128,
3.10526,
-3.30766
]
] | [
false,
false,
false
] | [
0,
0,
0
] | 0 | 8871387859009216171805287344844389344505980588038752156993481659959229770154338750899199618057854003837627131961026014118939662667846601340377135720484095 | 1 | FHI-aims | DFT-PBE+MBE | null | [
[
-1.117185072380593,
-0.3805711813703082,
-0.8978971353656833
],
[
0.2646099302066149,
-1.1317727569327525,
0.00036161282878600785
],
[
-0.17185628016844098,
0.5330966113019427,
1.3758866434307522
],
[
-1.3564074879586057,
0.19852043401587677,
-0.145393769404143
],
[
1.2794925768701235,
0.7577009874550653,
0.37235064819387276
],
[
0.12161593031233071,
-1.3050990802234237,
-1.8251864603551884
],
[
2.5793446005215754,
0.05142895994402555,
-1.4909402838998063
],
[
-0.3124713253227386,
0.8550187094287767,
-2.253151138160533
],
[
-2.3289255733164294,
-1.545171432237888,
3.355700825474676
],
[
1.374034996194197,
1.327054326028294,
-2.6633755610601453
],
[
0.193128974977916,
1.0425294311053317,
0.3243795418948805
],
[
-0.38257026656012555,
-0.3713576102145492,
0.7611224152528222
],
[
0.4884315842843318,
0.7816423092185828,
1.2629838625151677
],
[
-1.456366083859863,
-1.1797421286675889,
0.5137648937830583
],
[
0.474273204360788,
0.34067620578176244,
0.9075066207900547
],
[
1.0485136774436137,
0.6177563513470709,
-0.2631268778532146
],
[
0.6086715715798966,
0.14444366188768099,
-0.05627706676011186
],
[
-1.8980685097809156,
-0.7908311628351185,
-0.1670818923289857
],
[
2.2136854672006034,
0.8765446506050312,
0.5967204245448932
],
[
-1.00217479601544,
-1.00949899316425,
0.03325944377378089
],
[
1.2154351225881672,
1.2993836913293255,
0.35622006882493007
],
[
-0.9514821585556463,
-0.7462615368460889,
-0.15706738617418267
],
[
-0.0930697743556092,
-0.0836107623717728,
0.8021405211323934
],
[
1.2370651376137831,
0.9641531497153996,
-1.3574308808106597
],
[
-0.7358498154995564,
-0.5463530178643542,
-0.5508238569765053
],
[
-0.3997385489354094,
-0.2836103459716988,
0.08857638590942973
],
[
-0.3781050647814815,
-0.15828331564755532,
-0.1611032833242109
],
[
-0.378654054336863,
-0.9436939654950998,
-0.548026872274917
],
[
0.13821961205482883,
0.258335144372199,
0.7671153344118842
],
[
-0.34090646917347456,
0.5266006685376339,
1.0157130692532048
],
[
0.21176296406503992,
-0.6858423308813923,
0.11311916779404847
],
[
-1.5839996508704792,
1.3257013659865957,
0.9130702353205008
],
[
1.0631967630243546,
0.3079055188230451,
-0.09502853092879898
],
[
-3.4788678897835306,
-0.10397107643517932,
-1.300875416503506
],
[
0.9362179939826375,
-0.04428559110848083,
0.2023850429554976
],
[
3.0534443484667615,
-1.1960340225030417,
1.4744445787760203
],
[
1.6558452982129819,
-0.3088894503405496,
0.6545030929924336
],
[
-5.189555770199593,
0.17909374910945,
-3.5718795562399137
],
[
3.073331126515573,
-1.1303113866313026,
1.1541269524935083
],
[
-0.8196075821835522,
1.036675277078752,
-0.2811251491771558
],
[
0.14979002225758511,
-0.05391459037960755,
-0.5577621136006001
],
[
-0.19964529887105817,
0.17038927253348393,
-0.06993329036048669
],
[
0.733039821566798,
0.13426523942013374,
1.0716657725161405
],
[
-0.2552129288913563,
1.292614554710443,
0.1907656313153337
],
[
0.557684058213579,
-0.7991440615528622,
0.2892268647089037
],
[
-0.05765040793064366,
-2.2553757166906334,
-1.866026773408767
],
[
-2.4142834754343574,
3.6934594943460066,
1.1687406555080082
],
[
-0.9076280402809763,
-2.576881519420022,
-1.0174346241780583
],
[
2.8074224413971356,
2.233711010381897,
0.749778365672427
],
[
-0.06020542093246661,
-1.227481670651752,
-0.07543879699170601
],
[
-0.038086388907163725,
3.644948071312413,
0.6783793686001003
],
[
0.3631522544744789,
-4.272595774759209,
-0.7257329700595481
],
[
1.076674326516659,
-0.2854242664378606,
-0.2286628226371791
],
[
-0.9404156392402149,
-1.2824153174730235,
-0.22126143738342588
],
[
0.35522616356352854,
-0.321421242726782,
0.9163225431130453
],
[
0.08676376636638493,
0.7142458189362809,
0.2129025727155475
],
[
-0.1339478141795814,
-1.0183279247184107,
0.07141200630349691
],
[
-0.10344680441902117,
0.28347548360856795,
0.4283224316625245
],
[
0.6299373281327475,
-0.03909876727682697,
-0.6071971920472765
],
[
-0.5036393755222698,
2.4859079658469674,
0.3322752779331005
]
] | null | [] | null | null | null | -50,081.03453 | null | 1.842641 | 6.30253 | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} | MD_8281391655852507181021651 | 2024-08-16T14:26:16 | 5684690276037853347426721102034820354356667636198396218841417740951392815795845268042777796946567493695148422127617219993234009043519405900843064928134416 | PO_5684690276037853347426721 | null | null | null | [
"md22_AT-AT_3055"
] | [
"DS_eqt5dbhsmm68_0"
] | 2023-12-02T04:20:43 | 1027401133232934194768447860567594860821555774539778486026877638097446633176529351149997254840529192294109045186719164991450658745931223400584978654271081 | CO_1027401133232934194768447 | MD22_AT_AT | [
"Stefan Chmiela",
"Valentin Vassilev-Galindo",
"Oliver T. Unke",
"Adil Kabylda",
"Huziel E. Sauceda",
"Alexandre Tkatchenko",
"Klaus-Robert Müller"
] | Dataset containing MD trajectories of AT-AT DNA base pairs from the MD22 benchmark set. {DESC} | [
"C",
"H",
"N",
"O"
] | 4 | 19,999 | 20,001 | 1,200,060 | 0 | 19,999 | 0 | 19,999 | 0 | 19,999 | -50,081.058815 | 0.225768 | 0 | 2023-12-01T23:24:59 | [
[
0,
0,
0
]
] | [
0
] | 2023 | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | CC0-1.0 | {'source-publication': 'https://doi.org/10.1126/sciadv.adf0873', 'source-data': 'http://sgdml.org/', 'other': None} | 10.60732/3e801453 | 10775358422582224270499042887942434282022649429522670162902419769876441891219243980389007507223712799641938009572539669549945113269428991556737039047300460 | DS_eqt5dbhsmm68_0 | MD22_AT_AT__Chmiela-Vassilev-Galindo-Unke-Kabylda-Sauceda-Tkatchenko-Müller__DS_eqt5dbhsmm68_0 |
C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | 4 | 60 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.772079,
-3.01981,
-4.38563
],
[
0.374378,
-3.15746,
-3.79681
],
[
0.913529,
-4.16056,
-2.97315
],
[
0.098521,
-5.2114,
-2.99155
],
[
-1.05392,
-5.39273,
-3.78613
],
[
-1.5641,
-4.15212,
-4.41635
],
[
0.29438,
-6.48204,
-2.54916
],
[
-0.769474,
-7.31642,
-2.91577
],
[
-1.6876,
-6.61723,
-3.54085
],
[
-2.71991,
-4.00269,
-5.05902
],
[
0.884322,
-2.1445,
-3.85534
],
[
1.13482,
-6.72965,
-2.15466
],
[
-0.635879,
-8.44961,
-2.5828
],
[
-3.37668,
-4.75276,
-5.01448
],
[
-3.03746,
-3.04909,
-5.42868
],
[
-1.6605,
-0.644252,
-5.93373
],
[
-0.586576,
0.107716,
-6.41835
],
[
-0.995583,
1.24407,
-7.13467
],
[
-2.33927,
1.32579,
-7.5918
],
[
-3.3345,
0.398252,
-7.44934
],
[
-2.95629,
-0.676597,
-6.58092
],
[
-3.72148,
-1.56845,
-6.29994
],
[
0.507591,
-0.305124,
-6.20764
],
[
-4.52155,
0.434463,
-8.32738
],
[
-1.32554,
-1.54662,
-5.45149
],
[
-0.358136,
1.9948,
-7.29979
],
[
-2.44982,
2.11465,
-8.31474
],
[
-4.5509,
1.23613,
-9.08548
],
[
-5.40679,
0.473356,
-7.72465
],
[
-4.66394,
-0.589042,
-8.75307
],
[
-3.71902,
5.36668,
-5.69763
],
[
-3.14434,
6.56486,
-5.95247
],
[
-3.51585,
7.52546,
-6.8904
],
[
-4.64241,
7.10003,
-7.46461
],
[
-5.44216,
6.00121,
-7.29158
],
[
-4.93499,
5.09359,
-6.3137
],
[
-5.39174,
7.99697,
-8.24282
],
[
-6.60663,
7.38725,
-8.47402
],
[
-6.70318,
6.19367,
-7.90064
],
[
-5.68949,
4.13536,
-5.83443
],
[
-2.15244,
6.73618,
-5.53146
],
[
-5.13137,
8.96199,
-8.47052
],
[
-7.49393,
7.8353,
-8.94649
],
[
-6.32423,
3.65789,
-6.40133
],
[
-5.25399,
3.46401,
-5.21683
],
[
-2.7683,
2.93615,
-4.37509
],
[
-1.50438,
3.45116,
-4.1561
],
[
-0.842309,
2.90784,
-3.03914
],
[
-1.37061,
1.77534,
-2.32025
],
[
-2.54655,
1.16563,
-2.60699
],
[
-3.34155,
1.82291,
-3.70763
],
[
-4.43675,
1.34297,
-4.09262
],
[
-0.934896,
4.32709,
-4.85662
],
[
-3.1237,
-0.0712112,
-1.97784
],
[
-3.31003,
3.4191,
-5.11349
],
[
-0.0768514,
3.34513,
-2.54164
],
[
-0.843712,
1.44618,
-1.41333
],
[
-2.85949,
-1.04253,
-2.58005
],
[
-4.16621,
-0.112436,
-2.32915
],
[
-2.95506,
-0.125608,
-0.915444
]
] | [
false,
false,
false
] | [
0,
0,
0
] | 0 | 13202649463315359164109918911896097011594914061568400789071252550521183543912390922245175633662126366391964503588635844730074671047458618991891559406540411 | 1 | FHI-aims | DFT-PBE+MBE | null | [
[
-1.6653723918399423,
-2.1168751052425288,
-0.8156180846246976
],
[
2.811806552301486,
1.4812744251403638,
2.6125745133405998
],
[
-0.558768160811094,
1.8432085819362751,
-1.4756110731709464
],
[
-0.6360733488346815,
-0.9408189254064904,
-2.1830053636909335
],
[
-2.4640221026083378,
2.6796587820748177,
0.24780894179136903
],
[
0.563377765055727,
-0.7262576757167453,
0.5607065362554504
],
[
-1.1951450583730796,
-0.13142055420425486,
0.026324786370309723
],
[
1.3631245876528078,
-0.822512977144892,
1.4289339517323476
],
[
0.48266415846555283,
-0.36292849569835184,
-1.3738485305474242
],
[
-0.44384461265374187,
0.924275519768414,
-0.34110941317972937
],
[
0.4231586341700418,
-1.4114191901668982,
0.3575921090723449
],
[
2.291957674741174,
-1.0691983550041966,
1.337205862751423
],
[
-0.9884283750789518,
2.419864435606364,
-0.845695427090149
],
[
-0.5333567959253463,
-0.475001721306318,
-0.0882598279509554
],
[
0.2791186920896753,
-1.1463561050745223,
0.3315532656031557
],
[
-1.2133926732944493,
-0.09989051425813349,
-1.2159294733726338
],
[
-2.5287170092176328,
-0.3025509192733999,
0.08497326251632943
],
[
-2.1219703874508484,
-1.1003424544256026,
0.4266013103787099
],
[
1.3999884123787019,
0.047364442485422945,
-0.5216354786410159
],
[
2.6586835650181007,
1.5831497144340274,
-0.37600580851165377
],
[
1.2118966117098788,
0.43336567694616346,
1.3869488263357934
],
[
-1.320025004786008,
-2.2186723391491716,
0.49753370969306626
],
[
3.1312091959916954,
0.3621123832629427,
0.18678047016686916
],
[
-0.5032447621767744,
-1.2526718786076065,
0.047324981150873406
],
[
-0.4397206863727954,
0.8001067446594555,
-0.24701451140791017
],
[
0.4832669195097711,
0.4290145227607779,
-0.1972463966432773
],
[
-0.17462334363833784,
0.6236668787087217,
-0.14890539453801302
],
[
0.26164556006397033,
-0.3374512173746753,
0.22454670189493478
],
[
-0.9462524476252347,
0.4642387507181908,
0.5893658725233525
],
[
0.32545063526122514,
0.5745960587348105,
-0.36217222572632546
],
[
-1.425889791638526,
0.5445707531940397,
-0.723981060261964
],
[
0.4812938527822941,
0.30940201404865464,
-1.9506388129396046
],
[
0.4498201861712436,
-2.2418504526840386,
1.9219447853885823
],
[
-0.009888056427828869,
3.1698813038502442,
-0.9843608221330761
],
[
-0.5307029127666301,
-0.687498839650395,
0.4141892029192431
],
[
1.1627433999385564,
2.5572766080465636,
-0.49970191488809595
],
[
-0.5089124505565819,
-0.2408550740898699,
-0.3972134571652779
],
[
-0.3695970275961851,
-0.567904977502949,
0.6438788875367883
],
[
0.8274998490934602,
-0.17198637248014276,
-0.018858398324809487
],
[
0.30744672660377687,
-1.8247528193161826,
1.7276345722204143
],
[
-0.17103973409199283,
-0.09114050537307179,
0.4249031720699627
],
[
0.005337080451669411,
-0.5345189539098822,
0.1328498350688184
],
[
0.6876029134997564,
0.09976128922850973,
-0.058365048362925435
],
[
-1.546290226118523,
-0.39185712305147663,
-1.3604663680837012
],
[
0.1281192449743027,
-0.1607819553143075,
0.5719638576280445
],
[
0.07862735955151663,
-0.7798166804443679,
0.5281487670468851
],
[
2.009735413735333,
1.7472004559003618,
-0.4389748237857051
],
[
-1.6362707417122542,
-2.364262981585023,
1.340878802351803
],
[
0.10677283118819665,
0.9537457647792572,
0.01616600784182945
],
[
-0.25272816573785234,
0.979686171732592,
-1.401154906773628
],
[
-0.6958767845239896,
-1.4948430532508594,
-0.4730069725268907
],
[
1.146121938913459,
1.2672899180324964,
0.28268625691757715
],
[
-1.3095178824108942,
-1.5254537741942882,
1.0816134979509364
],
[
-0.1316304364671337,
-1.009212790078506,
-2.627730267653857
],
[
0.5109115357463992,
0.03136733782828631,
0.3528220576432796
],
[
0.155190154116326,
0.4988736605035946,
-0.775497615695869
],
[
0.4288510400890727,
0.25652469303434927,
-0.47891749988854165
],
[
0.5898992510013299,
1.3683456257624391,
1.2355994309019431
],
[
-0.38077846178695307,
0.4971651148099112,
0.9207717001732462
],
[
-0.06123965481049576,
-0.3458811991729506,
0.4381162145284734
]
] | null | [] | null | null | null | -50,080.770407 | null | 1.729634 | 4.114119 | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} | MD_8281391655852507181021651 | 2024-08-16T14:16:09 | 6958251234565897643825989975076555110752952296699588045601361650332078620450300602150299541335433280306606671160390646782560454833905545266567859864788557 | PO_6958251234565897643825989 | null | null | null | [
"md22_AT-AT_7357"
] | [
"DS_eqt5dbhsmm68_0"
] | 2023-12-02T04:20:44 | 10275943847203415666914762059196190524220281364768997852890725406640984914415144020805509726186370999625502192419796317857098857066387081630608544092943689 | CO_1027594384720341566691476 | MD22_AT_AT | [
"Stefan Chmiela",
"Valentin Vassilev-Galindo",
"Oliver T. Unke",
"Adil Kabylda",
"Huziel E. Sauceda",
"Alexandre Tkatchenko",
"Klaus-Robert Müller"
] | Dataset containing MD trajectories of AT-AT DNA base pairs from the MD22 benchmark set. {DESC} | [
"C",
"H",
"N",
"O"
] | 4 | 19,999 | 20,001 | 1,200,060 | 0 | 19,999 | 0 | 19,999 | 0 | 19,999 | -50,081.058815 | 0.225768 | 0 | 2023-12-01T23:24:59 | [
[
0,
0,
0
]
] | [
0
] | 2023 | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | CC0-1.0 | {'source-publication': 'https://doi.org/10.1126/sciadv.adf0873', 'source-data': 'http://sgdml.org/', 'other': None} | 10.60732/3e801453 | 10775358422582224270499042887942434282022649429522670162902419769876441891219243980389007507223712799641938009572539669549945113269428991556737039047300460 | DS_eqt5dbhsmm68_0 | MD22_AT_AT__Chmiela-Vassilev-Galindo-Unke-Kabylda-Sauceda-Tkatchenko-Müller__DS_eqt5dbhsmm68_0 |
C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | 4 | 60 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-6.44734,
-1.93067,
-7.57809
],
[
-6.74963,
-1.91328,
-6.23198
],
[
-6.95423,
-2.83935,
-5.3003
],
[
-6.62052,
-4.08083,
-5.86078
],
[
-6.21682,
-4.30235,
-7.27394
],
[
-6.38982,
-3.20238,
-8.12823
],
[
-6.55453,
-5.34326,
-5.28633
],
[
-6.20695,
-6.23561,
-6.23763
],
[
-6.00133,
-5.68056,
-7.43025
],
[
-6.50299,
-3.36209,
-9.46336
],
[
-6.963,
-0.890861,
-5.9308
],
[
-6.94601,
-5.36923,
-4.35545
],
[
-6.13185,
-7.321,
-6.26122
],
[
-6.19298,
-4.33301,
-9.83508
],
[
-6.39239,
-2.51694,
-9.92772
],
[
-4.65899,
0.253726,
-8.20596
],
[
-4.11829,
0.718717,
-7.00065
],
[
-2.79795,
1.21092,
-7.21639
],
[
-2.14559,
1.30368,
-8.44598
],
[
-2.70736,
0.805645,
-9.54663
],
[
-3.97269,
0.112366,
-9.38997
],
[
-4.63179,
-0.365314,
-10.2863
],
[
-4.7973,
0.932185,
-6.00719
],
[
-2.34856,
1.01931,
-10.9627
],
[
-5.59409,
-0.219188,
-8.21403
],
[
-2.42739,
1.67172,
-6.29026
],
[
-1.20643,
1.87111,
-8.45413
],
[
-1.47701,
1.67487,
-11.1104
],
[
-3.1666,
1.45018,
-11.5318
],
[
-2.10983,
0.036476,
-11.5435
],
[
0.912797,
3.10268,
-3.06598
],
[
1.39524,
2.71873,
-4.30043
],
[
2.71821,
2.82027,
-4.64147
],
[
3.44798,
3.39521,
-3.64027
],
[
3.02371,
3.96936,
-2.39958
],
[
1.68259,
3.71702,
-2.11215
],
[
4.84364,
3.55661,
-3.67769
],
[
5.17862,
4.25393,
-2.527
],
[
4.14252,
4.50736,
-1.72048
],
[
0.991717,
4.22785,
-0.984377
],
[
0.724023,
2.30118,
-4.98455
],
[
5.52171,
3.0753,
-4.25386
],
[
6.10286,
4.65632,
-2.22457
],
[
1.63608,
4.82307,
-0.402016
],
[
-0.025615,
4.41885,
-1.07953
],
[
-1.94932,
3.39552,
-3.20725
],
[
-2.54756,
2.38067,
-3.90981
],
[
-3.98887,
2.17997,
-3.66024
],
[
-4.66324,
2.97853,
-2.73062
],
[
-3.92508,
3.79522,
-1.87274
],
[
-2.48177,
3.98705,
-2.01654
],
[
-1.68875,
4.52169,
-1.18662
],
[
-2.00921,
1.61426,
-4.70849
],
[
-4.71738,
4.83322,
-1.09887
],
[
-0.835222,
3.32974,
-3.10391
],
[
-4.42439,
1.62132,
-4.47271
],
[
-5.79185,
2.82991,
-2.64821
],
[
-5.32375,
4.21646,
-0.365808
],
[
-5.42825,
5.24521,
-1.8222
],
[
-4.19126,
5.6678,
-0.465119
]
] | [
false,
false,
false
] | [
0,
0,
0
] | 0 | 4772396478361898061390164425214839629250966224017571425282813161948977208192474590255418829878778936408573940247234645352942741545963044120303627249948521 | 1 | FHI-aims | DFT-PBE+MBE | null | [
[
-0.8592337003279142,
-2.230688532340026,
0.7615170285983175
],
[
-0.31544870469655334,
1.459934949610882,
-0.9419420556975158
],
[
0.8501879482542505,
-2.5386083613173582,
-1.1505580867424896
],
[
0.8886865996971973,
1.0347195559928348,
-2.098787937505591
],
[
-1.1881157371307933,
-0.9884110294373915,
3.533545688391789
],
[
0.5830260405330858,
0.566079348728734,
0.3248105810876524
],
[
-0.81433450714924,
2.221204802816966,
0.73903707713625
],
[
0.35043833285186404,
-0.39191002725823537,
-2.3809494887659715
],
[
-0.16635510994761174,
1.0566661289769252,
-0.13689093591131465
],
[
0.576239558272643,
-3.5116945164362803,
0.8758985254569123
],
[
0.20481776918432093,
0.20160839185463802,
0.4122464910644965
],
[
0.17907336798061674,
-0.9813036528080843,
0.3470971286463233
],
[
-0.10375512319775437,
0.07250998541425994,
1.1318378030886036
],
[
-0.6509385636518048,
2.4645077805720246,
0.49053907973390054
],
[
0.43548401342170745,
1.676764141934628,
-1.8928604809024543
],
[
0.1806062890535027,
-0.3261821876940282,
2.17030835406884
],
[
0.8595632675175588,
1.2783911286310483,
-3.052780877677082
],
[
-0.1401016141641146,
0.5060244012368025,
2.0101170178496583
],
[
-0.11484549277033108,
0.5350436595670794,
1.6163319267387615
],
[
-0.6650318974194978,
-0.6894155330428012,
-0.9928211588040817
],
[
-0.7358454790891664,
1.0996442923528031,
0.4946543331940669
],
[
-0.4398377694533269,
-1.3434893214066188,
-2.2101946568366055
],
[
-0.15436493521909772,
-0.3986223569010081,
1.0156610323285242
],
[
1.6050919510077275,
-1.3081345674964653,
-1.4277978122101522
],
[
0.6023057211272896,
0.11723528853629278,
0.34738723450141823
],
[
-0.18498085985499454,
-1.1223323915135934,
-1.6051006238285077
],
[
-0.21742371418822334,
-0.11273062542309915,
0.14711055427756747
],
[
0.00793419999837984,
-0.046879198162775304,
0.22431730578530068
],
[
-0.46374439993372407,
0.16692751611909956,
-0.011546343125091453
],
[
-0.3504942725458957,
1.2738075428487556,
1.0176731267495118
],
[
-0.22297518676957734,
-0.08093909993045725,
-1.0245203187554155
],
[
3.0152058816472183,
1.5414768105855574,
3.227195639975658
],
[
-0.7579958633615894,
0.17514891657761306,
0.9871968345281749
],
[
0.2267860242203614,
-0.5660186389832732,
-0.66008838957483
],
[
2.025368173191497,
-0.86110702961642,
-0.9094970331590919
],
[
-2.791425423468206,
1.3943380696404546,
0.9031658739896054
],
[
-0.4506918046596455,
0.7650642122973861,
0.952410150379119
],
[
-2.5039734515319543,
-0.24146087062136118,
0.7481305297242045
],
[
-0.6100115223904249,
-0.3816721959683443,
-1.0330673836342223
],
[
3.040114222927719,
-0.3627593756931396,
-1.0315713220496519
],
[
-1.1332384636445927,
-0.6427384116042026,
-1.0267969342101966
],
[
-0.227412635521725,
0.0487937233499865,
-0.4059994582565771
],
[
1.5120152383954943,
0.008882572950685813,
-0.22946072214895002
],
[
-1.2637904348477187,
-0.6811026343250575,
-0.6344471949384092
],
[
0.15091228526653247,
-0.09111838968008251,
0.14039995919895068
],
[
1.538233175613793,
-0.37091486271372415,
1.3225444592226323
],
[
-2.6636140636315986,
-0.2446988682596185,
0.7682167826509592
],
[
1.0986339087319195,
0.8992370861762116,
-0.28999180750171005
],
[
1.1345003590681,
-0.8390693920141384,
-0.2814763984187506
],
[
-0.382384234554392,
1.3863113740084547,
-0.6753005172231582
],
[
0.4569362356213309,
-0.8819608271822152,
0.0969153030895138
],
[
-1.7962929579262232,
-0.31972830811050285,
-1.365865199019325
],
[
0.7904408859000133,
0.4694944801109427,
-0.039854386787294804
],
[
-0.39056487275523893,
-0.404238008356135,
2.019947660203923
],
[
-1.0102622013929003,
-0.09696907457835052,
-0.6262470428908071
],
[
0.27776876753524987,
0.5244801638568949,
0.9623231845307947
],
[
1.494591541448236,
0.3358458782482754,
-0.17219582110198264
],
[
0.23745489470302436,
0.9064832279380007,
-0.3064038199049676
],
[
-0.0476757967514292,
0.5096799951956225,
0.28650489990706335
],
[
-0.5052655294185421,
-1.639401630013877,
-1.4600303506394634
]
] | null | [] | null | null | null | -50,081.161046 | null | 1.773625 | 4.677864 | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} | MD_8281391655852507181021651 | 2024-08-16T14:14:39 | 8566091089462125013019262775995826290682126047145389024117784576601571397444942866960019527634959796298698769003387648868903928061773239466011398222216459 | PO_8566091089462125013019262 | null | null | null | [
"md22_AT-AT_16168"
] | [
"DS_eqt5dbhsmm68_0"
] | 2023-12-02T04:20:45 | 10278257848760807073119511914512944035113945685745466526543574229865252138812326991241189564612304903502567213000869781286638571672601769249263409744848439 | CO_1027825784876080707311951 | MD22_AT_AT | [
"Stefan Chmiela",
"Valentin Vassilev-Galindo",
"Oliver T. Unke",
"Adil Kabylda",
"Huziel E. Sauceda",
"Alexandre Tkatchenko",
"Klaus-Robert Müller"
] | Dataset containing MD trajectories of AT-AT DNA base pairs from the MD22 benchmark set. {DESC} | [
"C",
"H",
"N",
"O"
] | 4 | 19,999 | 20,001 | 1,200,060 | 0 | 19,999 | 0 | 19,999 | 0 | 19,999 | -50,081.058815 | 0.225768 | 0 | 2023-12-01T23:24:59 | [
[
0,
0,
0
]
] | [
0
] | 2023 | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | CC0-1.0 | {'source-publication': 'https://doi.org/10.1126/sciadv.adf0873', 'source-data': 'http://sgdml.org/', 'other': None} | 10.60732/3e801453 | 10775358422582224270499042887942434282022649429522670162902419769876441891219243980389007507223712799641938009572539669549945113269428991556737039047300460 | DS_eqt5dbhsmm68_0 | MD22_AT_AT__Chmiela-Vassilev-Galindo-Unke-Kabylda-Sauceda-Tkatchenko-Müller__DS_eqt5dbhsmm68_0 |
C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | 4 | 60 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-5.87985,
-2.97319,
-7.09164
],
[
-6.30851,
-3.53488,
-5.88779
],
[
-6.94923,
-4.68643,
-5.73137
],
[
-7.09343,
-5.42999,
-6.93568
],
[
-6.87134,
-4.79367,
-8.16888
],
[
-6.17261,
-3.50064,
-8.24827
],
[
-7.54591,
-6.68941,
-7.33582
],
[
-7.61731,
-6.7135,
-8.64838
],
[
-7.23554,
-5.58786,
-9.21806
],
[
-5.83016,
-2.86488,
-9.40811
],
[
-5.98484,
-2.96205,
-5.06361
],
[
-8.13965,
-7.30849,
-6.75131
],
[
-7.96285,
-7.53327,
-9.23778
],
[
-6.12409,
-3.14165,
-10.2806
],
[
-5.04466,
-2.21706,
-9.27255
],
[
-3.58453,
-1.38702,
-6.92395
],
[
-3.23166,
-0.952208,
-5.64287
],
[
-2.15917,
0.0416781,
-5.73985
],
[
-1.58334,
0.581601,
-6.82589
],
[
-1.86995,
0.047209,
-8.10285
],
[
-2.99073,
-0.945486,
-8.08946
],
[
-3.59091,
-1.28881,
-9.18246
],
[
-3.61766,
-1.29165,
-4.56653
],
[
-1.28752,
0.529636,
-9.3569
],
[
-4.38245,
-2.10816,
-6.90355
],
[
-1.88522,
0.333103,
-4.76548
],
[
-1.01182,
1.48511,
-6.78771
],
[
-0.706582,
-0.292879,
-9.74698
],
[
-0.758421,
1.42962,
-9.23063
],
[
-2.12148,
0.828988,
-10.0406
],
[
-0.83949,
4.76145,
-3.73708
],
[
-1.2674,
4.07966,
-4.81708
],
[
-1.86599,
4.64254,
-5.92544
],
[
-1.93856,
5.94673,
-5.91064
],
[
-1.38884,
6.78472,
-4.85763
],
[
-0.930917,
6.1175,
-3.65933
],
[
-2.30422,
6.91134,
-6.88451
],
[
-2.00342,
8.19205,
-6.34503
],
[
-1.45735,
8.14774,
-5.16636
],
[
-0.648541,
6.91495,
-2.58523
],
[
-1.14213,
3.04015,
-4.69174
],
[
-2.71294,
6.71064,
-7.82476
],
[
-2.36348,
9.12273,
-6.81918
],
[
-0.961295,
7.8307,
-2.63464
],
[
-0.0925322,
6.72619,
-1.75671
],
[
0.0344056,
3.02379,
-1.68276
],
[
-0.0150218,
1.82804,
-2.27116
],
[
0.993583,
0.982766,
-1.608
],
[
1.55043,
1.21276,
-0.301879
],
[
1.61819,
2.50807,
0.0356604
],
[
0.914743,
3.50621,
-0.694966
],
[
0.99714,
4.70498,
-0.535274
],
[
-0.617726,
1.48831,
-3.26091
],
[
2.51494,
3.09326,
1.08334
],
[
-0.472383,
3.70196,
-2.35755
],
[
0.752196,
0.0345989,
-1.70145
],
[
2.19562,
0.487233,
0.164792
],
[
3.14532,
3.9049,
0.717993
],
[
3.26367,
2.35127,
1.41358
],
[
2.0023,
3.68136,
1.88069
]
] | [
false,
false,
false
] | [
0,
0,
0
] | 0 | 9818308442617014542573720776662767431594917503688939385137193886811220751753445709085787975629459581904268488674862985961028957792665383580171655427421967 | 1 | FHI-aims | DFT-PBE+MBE | null | [
[
0.5698260073057453,
0.6394427397077576,
2.538976956200513
],
[
0.0024331555334518953,
-1.116222389274,
-3.1368161746260412
],
[
0.05649345363857583,
-1.928193552760658,
-0.6983398656255433
],
[
0.3425742526094914,
3.000670234019739,
0.20290801404853878
],
[
0.7301387630158483,
0.9217647381525698,
-0.6861372067879163
],
[
-1.568509992957187,
-1.8895778182371794,
-1.3804702292130449
],
[
-1.0270224275504798,
-0.41176471587016095,
4.366028073023428
],
[
-0.0877255821909001,
0.8798099676287459,
-2.735225544813038
],
[
0.411112086106457,
-0.16162148436582296,
-0.545242896804499
],
[
0.3842805468179649,
0.13282598481167307,
3.689886292184598
],
[
-0.009629866553204735,
0.5348832123826471,
1.3529383596465583
],
[
0.8529242232103781,
0.3905479607547177,
-0.24011961888771582
],
[
-0.2811875934867727,
-0.7583124213200638,
-0.034540332674796614
],
[
-0.6859420683203636,
-1.1417118095467684,
-2.154467446913953
],
[
0.284358376763984,
0.5699387539758868,
-0.4626212696426987
],
[
0.4766538936649306,
-0.08645935035700276,
2.090782923925542
],
[
2.695261186658251,
1.5928155731934697,
-2.870447830006258
],
[
-0.7056640627743535,
-0.15328343446781692,
2.976290934806826
],
[
-1.0366275765644613,
-1.5550280930544929,
-2.985874401768857
],
[
-1.3103981737200763,
-0.38711655921306376,
3.367266031984964
],
[
-1.273092035134396,
0.22735409398145923,
-2.9989920431987867
],
[
1.654904297158339,
0.4898322448403209,
1.6509885185761155
],
[
-1.1236549966825615,
-0.8180074467496204,
1.314686883595845
],
[
-2.0133910076941532,
-0.4172429031159229,
-0.6314420625380982
],
[
-0.020886450736032427,
0.6756517664647529,
-0.7943263096095063
],
[
-0.137280779205381,
0.0064340621880427185,
-1.2404475377180293
],
[
0.6509949369868756,
0.43146589555427844,
0.6102890526553888
],
[
0.44736577789046994,
-0.05121734311699065,
-0.806064972535397
],
[
1.3117641429929447,
1.0966608420044424,
0.3856274358851174
],
[
0.47530960644401227,
-0.6284542757793473,
-0.028395205511043544
],
[
0.03591983154808229,
0.5516477749506166,
0.8512720508517655
],
[
-0.8967956871266082,
3.249337351427301,
-0.7924269618586606
],
[
0.37142439093455615,
-2.377705853794207,
0.3873398843481518
],
[
1.4438078393702514,
3.131872666781374,
0.9603414449825375
],
[
-0.4008837949194241,
-0.6468103009604684,
-0.011224321289525647
],
[
-0.3337314445420825,
0.8118323983541759,
-1.4614657024785729
],
[
-0.27866510356287516,
-0.24711294792376448,
-0.026554486028671165
],
[
-0.9176494846924035,
-0.8192780149939077,
-0.9423149869910609
],
[
0.01823321803887463,
-0.9334383549226095,
0.8133501419906966
],
[
0.6808337768808739,
-2.327776424563064,
0.22125926917823083
],
[
-0.07118521204009681,
-1.3349682749901524,
-0.44725303122032845
],
[
0.45048799337131273,
0.24422619952710203,
1.1234511853942288
],
[
0.410236131207665,
-0.5793444281119253,
-0.04925555105652782
],
[
-0.6314073712549777,
2.1163287175333814,
-0.4931062346848157
],
[
-0.03430269738542136,
-0.9030271088571235,
-0.20937533650427329
],
[
-1.6113927553044838,
1.738523298709853,
-1.4033968309452887
],
[
3.2731442444687273,
-1.313741546130812,
2.283423619093537
],
[
-0.793936032674401,
-0.48616797806072076,
1.2347017939512006
],
[
-0.31410441747563494,
1.4252480029007972,
-2.8208479679647587
],
[
1.1307276820287484,
1.0132673337932114,
1.8718072084587165
],
[
-1.325436844952802,
-0.5491500025659424,
-1.4308549815351441
],
[
0.18908874141749776,
1.468347585767597,
0.4205246984991198
],
[
-0.7487593092307631,
-0.5289336573274859,
-0.6787783183559857
],
[
0.4983489548463974,
-0.007432780864977281,
0.6257743741582906
],
[
0.6473653614903959,
0.40891656152597,
0.8892286509959547
],
[
-0.24504101103939419,
-1.7412682464867608,
-0.7145450312531949
],
[
-0.12673332821363972,
-0.6935437957341377,
-0.025134008077199434
],
[
0.07201563462979317,
0.1427702411181571,
-0.8683314893262588
],
[
-0.5194586006252062,
0.044561820450327604,
0.5573675002551047
],
[
-0.0375145464690266,
-0.943065185988541,
0.01834579125260057
]
] | null | [] | null | null | null | -50,080.919607 | null | 1.962594 | 4.504057 | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} | MD_8281391655852507181021651 | 2024-08-16T14:33:25 | 5273540340060984674098033415368717359254253375500767737223943974894242251593940894558477314489552767001418256449312040479915726276710809736760037756011689 | PO_5273540340060984674098033 | null | null | null | [
"md22_AT-AT_12433"
] | [
"DS_eqt5dbhsmm68_0"
] | 2023-12-02T04:20:44 | 10280783029817939670409860363521808392445336401507386707026227624914718696581600395701032206386837056933482481478169882949798382172908673577358606456238142 | CO_1028078302981793967040986 | MD22_AT_AT | [
"Stefan Chmiela",
"Valentin Vassilev-Galindo",
"Oliver T. Unke",
"Adil Kabylda",
"Huziel E. Sauceda",
"Alexandre Tkatchenko",
"Klaus-Robert Müller"
] | Dataset containing MD trajectories of AT-AT DNA base pairs from the MD22 benchmark set. {DESC} | [
"C",
"H",
"N",
"O"
] | 4 | 19,999 | 20,001 | 1,200,060 | 0 | 19,999 | 0 | 19,999 | 0 | 19,999 | -50,081.058815 | 0.225768 | 0 | 2023-12-01T23:24:59 | [
[
0,
0,
0
]
] | [
0
] | 2023 | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | CC0-1.0 | {'source-publication': 'https://doi.org/10.1126/sciadv.adf0873', 'source-data': 'http://sgdml.org/', 'other': None} | 10.60732/3e801453 | 10775358422582224270499042887942434282022649429522670162902419769876441891219243980389007507223712799641938009572539669549945113269428991556737039047300460 | DS_eqt5dbhsmm68_0 | MD22_AT_AT__Chmiela-Vassilev-Galindo-Unke-Kabylda-Sauceda-Tkatchenko-Müller__DS_eqt5dbhsmm68_0 |
C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | 4 | 60 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-7.26104,
-1.63075,
-7.52943
],
[
-7.63985,
-1.12323,
-6.4022
],
[
-8.59902,
-0.168294,
-6.17815
],
[
-9.16346,
0.247817,
-7.35609
],
[
-8.92744,
-0.32118,
-8.68847
],
[
-7.81685,
-1.34348,
-8.6764
],
[
-10.0326,
1.22753,
-7.60811
],
[
-10.3463,
1.1335,
-9.03644
],
[
-9.60035,
0.283129,
-9.67742
],
[
-7.15408,
-1.80495,
-9.79216
],
[
-7.12069,
-1.48857,
-5.45247
],
[
-10.7231,
1.56857,
-6.90524
],
[
-11.0707,
1.83527,
-9.47442
],
[
-7.37816,
-1.53875,
-10.7639
],
[
-6.31512,
-2.37188,
-9.71739
],
[
-4.10176,
-0.805178,
-7.83355
],
[
-3.4832,
-0.154053,
-6.75397
],
[
-2.12443,
-0.275679,
-6.63962
],
[
-1.48931,
-0.852635,
-7.64035
],
[
-2.06457,
-1.49245,
-8.68043
],
[
-3.49016,
-1.63451,
-8.7751
],
[
-4.18254,
-2.24126,
-9.60311
],
[
-4.24945,
0.388767,
-5.96682
],
[
-1.1615,
-2.20662,
-9.62234
],
[
-5.09098,
-0.802397,
-7.60196
],
[
-1.64614,
0.178466,
-5.82147
],
[
-0.423165,
-0.922764,
-7.41528
],
[
-0.104275,
-1.84279,
-9.65419
],
[
-1.45866,
-2.0867,
-10.6749
],
[
-1.16249,
-3.20176,
-9.27146
],
[
1.69261,
2.85713,
-2.99499
],
[
2.3298,
2.55431,
-4.125
],
[
3.59194,
2.89707,
-4.50876
],
[
4.12394,
3.67678,
-3.56056
],
[
3.51138,
4.09038,
-2.35641
],
[
2.25054,
3.47956,
-2.02209
],
[
5.44089,
4.20517,
-3.49822
],
[
5.42536,
4.96455,
-2.30142
],
[
4.44452,
4.70545,
-1.48157
],
[
1.64605,
3.60227,
-0.830728
],
[
1.84948,
2.00623,
-4.89121
],
[
5.9472,
4.58453,
-4.28524
],
[
6.37363,
5.49176,
-2.07833
],
[
2.13967,
4.01159,
-0.113453
],
[
0.737818,
3.09709,
-0.767936
],
[
-0.86899,
1.04668,
-2.37002
],
[
-1.39087,
0.804237,
-3.59404
],
[
-2.73631,
0.754807,
-3.6259
],
[
-3.6317,
0.841292,
-2.52777
],
[
-3.09599,
1.0894,
-1.29737
],
[
-1.61118,
1.33431,
-1.24426
],
[
-1.04756,
1.96235,
-0.301348
],
[
-0.709777,
0.527358,
-4.6386
],
[
-3.80447,
1.6515,
-0.0489417
],
[
0.164165,
1.13871,
-2.37079
],
[
-3.14103,
0.565852,
-4.60195
],
[
-4.65233,
0.811564,
-2.82856
],
[
-3.77894,
0.886393,
0.790243
],
[
-4.91471,
1.86241,
-0.324328
],
[
-3.35858,
2.60302,
0.16153
]
] | [
false,
false,
false
] | [
0,
0,
0
] | 0 | 4742595013710488005741928137764659095806788051580416754507826611623355323129085974370533854162196089397872926573439468964545317141863678654341620051962881 | 1 | FHI-aims | DFT-PBE+MBE | null | [
[
1.4185786037208863,
-1.4847695719147518,
0.09073635192471827
],
[
-1.2938070675677091,
1.284999818065499,
2.960870659459775
],
[
0.27923100511877785,
-0.07460186978642455,
-1.0978099907578078
],
[
1.6583820982911668,
-2.5813176672490523,
-0.9289371609377279
],
[
3.6111500887322903,
-2.452079628394115,
2.2890782982421745
],
[
-0.9681036195807436,
2.3864350479093965,
-2.6108312763637964
],
[
-2.7131402066964654,
0.8975198676617481,
-1.15057976879444
],
[
-0.462061872702381,
1.7343906996081264,
1.472870461804429
],
[
-0.7623019188789183,
-0.022557486479841786,
-0.12540421842908653
],
[
-1.1451592558068657,
0.27580437362855303,
-0.6593815546812504
],
[
-0.592613843905507,
0.4337364400345135,
-1.1683763970352434
],
[
0.8359992134579766,
-0.05387122627570696,
-0.7110065203749066
],
[
0.316081820613502,
-0.2724553638843102,
0.18948248748091512
],
[
-0.2805748586986573,
0.03231770552937171,
1.0159689174662185
],
[
0.22662124062553918,
0.09156070353986855,
0.5046107314496431
],
[
0.8432193367574252,
0.5128238927284154,
1.3737964936227436
],
[
-0.7466171224980738,
-1.2545798991792327,
-1.1919838151987263
],
[
-2.6351585386520293,
1.2195026755340428,
0.47409974794518567
],
[
1.7545593443322924,
-1.015483239502532,
-0.11031784668207015
],
[
1.1830508097952042,
-0.2026148727061708,
-0.7341542790370432
],
[
-1.2026687303998327,
0.9441926526899566,
-0.4580116653980656
],
[
0.7069693223017615,
-0.3104418852601909,
0.20371068361173875
],
[
0.1666495522130968,
1.0272392480699826,
1.6468819379367292
],
[
0.6933573300873652,
1.2950993178639472,
-0.9956875260719109
],
[
-0.6169844702976404,
-0.490864310513155,
-0.7722843355968348
],
[
0.6421573326119348,
-0.1182296274387334,
0.046848409649005884
],
[
0.18531779894230216,
0.07958700717083675,
-0.6312512604809355
],
[
-0.5969502542955663,
-0.03349087799629836,
0.594951169105749
],
[
-0.41669131171430734,
-0.5010635477505746,
0.15230687484797556
],
[
0.17777201122255992,
-1.7656952462139646,
-0.2980557962630644
],
[
-2.23394517654296,
-2.5863565761223013,
-2.103159039178771
],
[
1.6040642217452836,
0.8813754117795571,
-0.40571021968356014
],
[
-0.7027846862753542,
0.19028862617242714,
0.7324197148810195
],
[
0.6363812339723757,
0.6765927675193959,
0.22740352905990585
],
[
0.5946823116615652,
-1.5549240192051315,
1.5804481307610205
],
[
2.639980627005775,
2.3898261208344227,
0.9171204426248163
],
[
-1.7580154634131695,
1.0828927390160041,
0.9539192211948596
],
[
2.219665377128495,
-1.0931526859988845,
-0.03545696310304735
],
[
-1.1513429770230903,
1.0940416501288466,
-1.4658801682556535
],
[
-1.964563026702085,
-1.5797152774051004,
-2.2997718862640606
],
[
-1.1123022742813862,
-0.775068311067253,
-0.4987002040879922
],
[
0.11273799732076226,
-0.3258855772233481,
-0.46586490461446306
],
[
-0.6238186530723739,
-0.13108014598863518,
0.2145690552284473
],
[
0.9486331369293773,
1.0079985951692894,
2.1309424205478815
],
[
0.6081685479746497,
0.474854283353056,
0.6949704747524672
],
[
1.1514947513867422,
-0.4285383848999494,
-0.412794179696761
],
[
0.4087318304433535,
-1.2928617301026764,
-1.3413601439050997
],
[
-2.110236060935348,
-0.49102909410797724,
-0.7299262789067353
],
[
2.7253081742509724,
0.39848229084540926,
-0.5260759628804367
],
[
0.693496095219847,
1.1534634817038294,
0.6302842409639524
],
[
-0.023066407603219145,
1.7792552015036802,
1.4925967926688088
],
[
-0.7226714643241662,
-1.3399247920659902,
-1.1057152668988863
],
[
-0.3463330531355948,
0.9517423431790499,
1.7515715575735415
],
[
-2.2081782260052276,
-1.921936112567802,
-1.3463773707263986
],
[
-0.47358805151915867,
0.4453406742383123,
0.2311046553278215
],
[
-0.38302905877939386,
0.3674466016837547,
1.2073477172107066
],
[
-0.8928408808508741,
-0.055548549814581905,
0.03728879294412011
],
[
0.10090523428940738,
1.1317120471872917,
-0.588958249946687
],
[
1.5229906930927346,
-0.4769140782883342,
0.5100746085411179
],
[
0.4731934381736633,
0.44652885068518855,
0.6415458987469363
]
] | null | [] | null | null | null | -50,081.3794 | null | 1.813406 | 4.928791 | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} | MD_8281391655852507181021651 | 2024-08-16T14:19:33 | 10937296993002420921950751798470630537288103530442340969341184317189478033423878912299725997917014122091600287965533496636283275355618621402531213992588714 | PO_1093729699300242092195075 | null | null | null | [
"md22_AT-AT_18454"
] | [
"DS_eqt5dbhsmm68_0"
] | 2023-12-02T04:20:45 | 10282774303044103242545955228238944199985157399772235229326555199494210021737307535221323934317385584682688994634420162669606279001697380021362937874837145 | CO_1028277430304410324254595 | MD22_AT_AT | [
"Stefan Chmiela",
"Valentin Vassilev-Galindo",
"Oliver T. Unke",
"Adil Kabylda",
"Huziel E. Sauceda",
"Alexandre Tkatchenko",
"Klaus-Robert Müller"
] | Dataset containing MD trajectories of AT-AT DNA base pairs from the MD22 benchmark set. {DESC} | [
"C",
"H",
"N",
"O"
] | 4 | 19,999 | 20,001 | 1,200,060 | 0 | 19,999 | 0 | 19,999 | 0 | 19,999 | -50,081.058815 | 0.225768 | 0 | 2023-12-01T23:24:59 | [
[
0,
0,
0
]
] | [
0
] | 2023 | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | CC0-1.0 | {'source-publication': 'https://doi.org/10.1126/sciadv.adf0873', 'source-data': 'http://sgdml.org/', 'other': None} | 10.60732/3e801453 | 10775358422582224270499042887942434282022649429522670162902419769876441891219243980389007507223712799641938009572539669549945113269428991556737039047300460 | DS_eqt5dbhsmm68_0 | MD22_AT_AT__Chmiela-Vassilev-Galindo-Unke-Kabylda-Sauceda-Tkatchenko-Müller__DS_eqt5dbhsmm68_0 |
C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | 4 | 60 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-6.34413,
-1.68469,
-7.19724
],
[
-7.23307,
-1.2241,
-6.23452
],
[
-8.38611,
-1.67554,
-5.92088
],
[
-8.64303,
-2.76949,
-6.65048
],
[
-7.98156,
-3.36363,
-7.62752
],
[
-6.69876,
-2.7835,
-7.85593
],
[
-9.93199,
-3.31603,
-6.61357
],
[
-9.78418,
-4.48556,
-7.40383
],
[
-8.66411,
-4.54304,
-8.11174
],
[
-5.83878,
-3.38168,
-8.85131
],
[
-6.8447,
-0.356806,
-5.76241
],
[
-10.6607,
-3.28977,
-5.90252
],
[
-10.5147,
-5.30342,
-7.42764
],
[
-6.23943,
-4.31263,
-9.09442
],
[
-5.01486,
-2.97579,
-9.13638
],
[
-4.30104,
0.264417,
-8.20869
],
[
-3.98279,
1.27294,
-7.33233
],
[
-2.75807,
1.883,
-7.59882
],
[
-1.78998,
1.36071,
-8.55907
],
[
-2.08154,
0.292014,
-9.36171
],
[
-3.33655,
-0.371855,
-9.00114
],
[
-3.57119,
-1.49942,
-9.48237
],
[
-4.62772,
1.61631,
-6.34943
],
[
-1.30495,
-0.0334425,
-10.6324
],
[
-5.12011,
-0.356503,
-7.90608
],
[
-2.33242,
2.57095,
-6.8253
],
[
-0.921087,
2.04148,
-8.77945
],
[
-0.350474,
0.535885,
-10.5846
],
[
-1.92188,
0.507325,
-11.3512
],
[
-1.24948,
-1.13759,
-10.8929
],
[
1.39717,
3.46917,
-2.63407
],
[
1.68577,
3.32425,
-3.89993
],
[
2.89711,
3.28191,
-4.488
],
[
3.82263,
3.44495,
-3.58924
],
[
3.65869,
3.5442,
-2.13924
],
[
2.35269,
3.43893,
-1.62692
],
[
5.17302,
3.47695,
-3.75733
],
[
5.7487,
3.65754,
-2.44996
],
[
4.93154,
3.63963,
-1.46116
],
[
1.85646,
2.91161,
-0.47282
],
[
0.865582,
3.20423,
-4.5033
],
[
5.65342,
3.29866,
-4.61068
],
[
6.78473,
3.81059,
-2.55631
],
[
2.37273,
3.15591,
0.313237
],
[
0.791949,
2.95494,
-0.422736
],
[
-1.43748,
2.99843,
-2.90013
],
[
-2.06456,
3.07629,
-4.16112
],
[
-3.42336,
2.69386,
-4.10735
],
[
-4.1074,
2.41673,
-2.9555
],
[
-3.49744,
2.32232,
-1.75283
],
[
-2.01751,
2.48529,
-1.76678
],
[
-1.28681,
2.3959,
-0.773948
],
[
-1.36572,
3.41269,
-5.13171
],
[
-4.14692,
1.99146,
-0.472036
],
[
-0.422885,
3.1154,
-2.81492
],
[
-3.80428,
2.29034,
-4.94393
],
[
-5.15617,
2.3957,
-3.12704
],
[
-3.63219,
1.20047,
-0.0321571
],
[
-5.23064,
1.63588,
-0.580735
],
[
-4.1243,
2.80771,
0.250163
]
] | [
false,
false,
false
] | [
0,
0,
0
] | 0 | 2736645200101232843332472736379869838719533578661473070071135521238749277239051605893971764221100218292676848805159357115645267490739669688686269492351048 | 1 | FHI-aims | DFT-PBE+MBE | null | [
[
-0.5876356447777189,
0.2668913157128251,
0.6101069234190063
],
[
2.9208716100218672,
0.6727507079138032,
-1.5677207662661967
],
[
-0.906864832052326,
-0.6082379305408907,
0.46528382562219506
],
[
-4.573698766603369,
1.979740463067293,
2.283245826267545
],
[
1.970386825855935,
-2.3776104527656257,
-1.9018021591267567
],
[
2.0179182201413752,
-1.57091670072367,
-2.9729128711129698
],
[
0.5822541594836552,
-3.055109530056544,
-0.777271207545403
],
[
-0.022378609551251843,
0.4286255467487896,
-0.4421750946535689
],
[
0.17824077718572534,
1.5346990011458947,
1.2231365874409126
],
[
-5.651556933156514,
-1.0648792902556976,
3.280425077513636
],
[
0.20100909993873178,
1.0009562646958332,
0.7175067995496055
],
[
0.44753489789568224,
0.4697156370408357,
0.138741715865792
],
[
-0.061080074908141574,
0.48962843355198815,
-0.009606449937098418
],
[
1.0604344696058867,
1.048184110253969,
-0.3288174242880672
],
[
2.5463922179675147,
1.1427959121442834,
-0.8305309999561116
],
[
-0.25620986964003095,
-0.63085231072505,
0.5283872696183384
],
[
1.8652505559489467,
0.46674953233403516,
-0.10092431449512365
],
[
2.8211992172063542,
0.60453463606778,
0.3074076989102663
],
[
-1.069146318079516,
1.3325745764548398,
0.07283391527039736
],
[
-0.09435031634379372,
1.0442509860301852,
1.2922286141857275
],
[
-0.08517403831738918,
-1.7220536120484078,
-1.5938693209182542
],
[
-0.34400006434574293,
0.45613399969916996,
0.3873901867086765
],
[
-1.0819170466782406,
-0.10489603277137899,
0.3376333466110578
],
[
-0.47614219723890366,
-0.0420317851723514,
0.9017001672777654
],
[
0.6332590184915331,
0.2572631837237763,
-0.2262803987688805
],
[
-1.1349860370317866,
-1.5698109160742049,
-1.6992137385239654
],
[
-0.703721350919607,
-0.6752094526049669,
0.6165031287443438
],
[
-0.14869334406993912,
-0.7427403716093607,
-0.13717670535601956
],
[
0.02963290376457428,
-0.2701288797100434,
-0.8187533093367105
],
[
0.12865088888812393,
1.3036160278700235,
0.38636896206181753
],
[
-0.2193482131193317,
-0.2600965942726411,
1.4433091521753942
],
[
1.968634916058351,
0.47470684539979396,
0.4352541836710343
],
[
-0.8105141295955978,
-0.28682492699384976,
-0.7087559233824658
],
[
0.8996013446489767,
0.25823887606153967,
2.548534404700204
],
[
0.7967850543006701,
0.13200683688899087,
0.7462615368460889
],
[
-0.9364478237333106,
-1.428270480942669,
-2.43714936742114
],
[
-0.14553600366493694,
0.5125723809257919,
2.080839534901136
],
[
-0.20110536824939113,
-0.6881276191569536,
-2.9363092310104792
],
[
-1.9506127944772644,
0.2394366342512815,
-0.7149396445986903
],
[
-1.6533128345451875,
0.7978301292046743,
-1.3051120894545938
],
[
-2.0258408419240133,
-0.08902000069233279,
-1.886243118647224
],
[
0.4646333640636862,
0.02859077761963522,
-0.6867486406529147
],
[
1.475290178802082,
0.10356865755098182,
0.9295225763403859
],
[
0.9237074500073164,
0.2553972263329338,
2.12793295173718
],
[
1.398448986690231,
-0.16891532664190279,
0.017851093555302604
],
[
-1.8249783126564656,
-0.45374030116385716,
-1.4847955903770922
],
[
0.9128794332633382,
-0.5112974762711147,
1.5050683089506194
],
[
2.0905834490475996,
0.8653827302610184,
-0.18154035185152145
],
[
0.9344574113642734,
0.31184254581618,
0.42012574874323433
],
[
0.7902847751259711,
-0.11765722126724555,
-0.5688676606095422
],
[
-0.2524957341409451,
1.0495023790125473,
0.9881985453282784
],
[
-0.16435342291156035,
-0.5907838787209019,
0.6827244518109398
],
[
-1.5185502088533138,
-0.4853657421385598,
-0.478657315265138
],
[
-2.3845530458001107,
0.5377669252920366,
-0.5220777925008021
],
[
0.6996754800256816,
0.45255646112737097,
0.0446854081464443
],
[
-0.7222725145682807,
0.11403545130946799,
-1.3693169816898123
],
[
-1.0467314127732994,
-0.4398074145805966,
0.13139887215230453
],
[
1.1036858268363385,
-1.5923342316401734,
1.0036968760623506
],
[
1.1946246891262724,
0.6023490852311901,
-0.08098680044474789
],
[
-0.002116593238567175,
0.31183170479020483,
0.11422061603312354
]
] | null | [] | null | null | null | -50,081.2294 | null | 1.866589 | 6.62082 | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} | MD_8281391655852507181021651 | 2024-08-16T14:18:56 | 12885058258482132276285323983972048956179157819971693942036792951037118682213052454747347472736920816767852644196930902056400442582565356156475282058923886 | PO_1288505825848213227628532 | null | null | null | [
"md22_AT-AT_17168"
] | [
"DS_eqt5dbhsmm68_0"
] | 2023-12-02T04:20:44 | 1029602995508256018005459245829382118618060248726369309088084577652829646755723140182658344423092634959547635860748774302221699327121737765139151356429532 | CO_1029602995508256018005459 | MD22_AT_AT | [
"Stefan Chmiela",
"Valentin Vassilev-Galindo",
"Oliver T. Unke",
"Adil Kabylda",
"Huziel E. Sauceda",
"Alexandre Tkatchenko",
"Klaus-Robert Müller"
] | Dataset containing MD trajectories of AT-AT DNA base pairs from the MD22 benchmark set. {DESC} | [
"C",
"H",
"N",
"O"
] | 4 | 19,999 | 20,001 | 1,200,060 | 0 | 19,999 | 0 | 19,999 | 0 | 19,999 | -50,081.058815 | 0.225768 | 0 | 2023-12-01T23:24:59 | [
[
0,
0,
0
]
] | [
0
] | 2023 | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | CC0-1.0 | {'source-publication': 'https://doi.org/10.1126/sciadv.adf0873', 'source-data': 'http://sgdml.org/', 'other': None} | 10.60732/3e801453 | 10775358422582224270499042887942434282022649429522670162902419769876441891219243980389007507223712799641938009572539669549945113269428991556737039047300460 | DS_eqt5dbhsmm68_0 | MD22_AT_AT__Chmiela-Vassilev-Galindo-Unke-Kabylda-Sauceda-Tkatchenko-Müller__DS_eqt5dbhsmm68_0 |
C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | 4 | 60 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.261863,
-1.32978,
-4.29406
],
[
-1.10259,
-1.42353,
-3.22319
],
[
-0.843461,
-1.26759,
-1.93577
],
[
0.439367,
-1.23099,
-1.76111
],
[
1.43543,
-1.11185,
-2.70415
],
[
1.09885,
-1.17751,
-4.05037
],
[
1.04613,
-0.990942,
-0.535066
],
[
2.37357,
-0.843065,
-0.773979
],
[
2.68572,
-0.891144,
-2.0191
],
[
1.88009,
-0.941648,
-5.08889
],
[
-2.14403,
-1.40138,
-3.60279
],
[
0.413553,
-0.816128,
0.268809
],
[
2.99482,
-0.439989,
0.00488249
],
[
2.93931,
-0.888548,
-5.02787
],
[
1.50232,
-0.850756,
-5.99331
],
[
-1.76341,
-0.911093,
-6.36625
],
[
-3.13253,
-1.13848,
-6.19587
],
[
-3.89607,
-0.704127,
-7.31144
],
[
-3.40939,
-0.0399683,
-8.38484
],
[
-2.07317,
0.301754,
-8.47854
],
[
-1.194,
-0.322217,
-7.5252
],
[
0.00217987,
-0.375619,
-7.65389
],
[
-3.64806,
-1.63995,
-5.1943
],
[
-1.54764,
0.914126,
-9.76963
],
[
-1.09618,
-1.08572,
-5.58184
],
[
-4.86067,
-0.932901,
-7.15822
],
[
-4.07193,
0.226945,
-9.18905
],
[
-0.538822,
1.28883,
-9.75445
],
[
-2.12145,
1.77711,
-9.97026
],
[
-1.66072,
0.227332,
-10.6271
],
[
-5.18178,
2.44848,
-6.10106
],
[
-5.20295,
2.79844,
-7.38713
],
[
-6.32771,
2.75154,
-8.1929
],
[
-7.39229,
2.25293,
-7.54413
],
[
-7.42807,
1.6538,
-6.28548
],
[
-6.27494,
1.97181,
-5.48887
],
[
-8.46861,
1.82907,
-8.19066
],
[
-9.19777,
1.0976,
-7.26449
],
[
-8.59809,
1.01673,
-6.12977
],
[
-6.14768,
1.81142,
-4.12738
],
[
-4.33058,
3.02695,
-7.96816
],
[
-8.76761,
2.1049,
-9.14183
],
[
-10.2063,
0.629937,
-7.51512
],
[
-7.00213,
1.4483,
-3.7413
],
[
-5.30953,
2.08849,
-3.62532
],
[
-2.69407,
3.28146,
-5.0483
],
[
-1.75671,
3.9148,
-5.81396
],
[
-0.430295,
3.81066,
-5.26372
],
[
-0.251549,
3.37897,
-4.00237
],
[
-1.22907,
2.7369,
-3.33046
],
[
-2.5931,
2.68047,
-3.80203
],
[
-3.64251,
2.53909,
-3.12887
],
[
-2.00169,
4.42548,
-6.90677
],
[
-0.848973,
2.11528,
-2.02052
],
[
-3.61065,
3.2963,
-5.48767
],
[
0.203713,
4.4959,
-5.68075
],
[
0.73709,
3.46718,
-3.61591
],
[
-1.01258,
2.93255,
-1.21791
],
[
0.203394,
1.88431,
-1.91087
],
[
-1.34334,
1.15151,
-1.86518
]
] | [
false,
false,
false
] | [
0,
0,
0
] | 0 | 8197813932727573247848979470322770353507179503548354208591455342219862412494990767610868218554238769971564529272361610627662827397429961302143379639573815 | 1 | FHI-aims | DFT-PBE+MBE | null | [
[
1.4409588177439825,
-0.3991366551732692,
1.734854695519863
],
[
-1.0474078927941486,
1.1191928303911907,
-2.103714099708699
],
[
-1.898519496461482,
-1.0340430759719859,
-0.2834204111966142
],
[
1.4545231094440878,
1.1215171463602625,
1.5400891592607386
],
[
2.7676532217099017,
-0.5124032609205798,
1.0409032772090596
],
[
-2.07528459319147,
0.24832931103817615,
0.055550284378737935
],
[
-2.1265409640019715,
-0.5086175746500579,
0.26652185354759206
],
[
-0.186768328217777,
1.1158624672116249,
1.077333460895948
],
[
-0.3491725346590057,
-0.26487401759936946,
-2.4656048924007092
],
[
3.4688941458863947,
0.009313438687042108,
0.4176123652811559
],
[
0.15818401184962297,
-0.4082084257092733,
0.6740733130827713
],
[
1.0722815427915289,
-0.21294983958879912,
-0.3027408540484845
],
[
0.6010958626284629,
-0.3205604652643553,
0.3690246214246973
],
[
-1.9718612053885551,
-0.07182526621366958,
0.2892693615307262
],
[
-0.9427269459781165,
0.04624955137413869,
-1.5510082406229078
],
[
-2.1786993081736044,
0.6161605523235291,
-1.659067251132796
],
[
1.042481730591041,
0.5199702970512332,
-0.10670041313468266
],
[
0.20895253649124246,
-0.7852198477903819,
1.239333080247784
],
[
1.5403927079880426,
0.6564848325406907,
0.11570843843795289
],
[
-1.0200061155393636,
-0.7393189438116039,
-0.9417859449234737
],
[
-1.5773736157944687,
-0.09797251994261028,
1.031220072808057
],
[
2.903564996155141,
0.04763026444233358,
-0.16645137825827105
],
[
0.04784795224391456,
0.2173456588012023,
-0.6751704249114564
],
[
-0.2687035016148308,
-0.9570371002653123,
0.42212136480473955
],
[
0.32426462701954395,
-0.513964368661001,
0.40841136971552805
],
[
-0.688452849936208,
0.12991668708098228,
-0.34903333588548474
],
[
-0.6247076172023359,
0.05814475871511043,
-0.13718537817679968
],
[
0.749418443610052,
-0.24281383066305973,
0.411844505821338
],
[
-1.0359857878267322,
1.1958822481393898,
-0.4751534956699701
],
[
0.13841691872757655,
0.05129236301673869,
0.17296249845894512
],
[
0.7479787553605522,
0.6644638276584,
-0.7419077808144692
],
[
-3.1297868533837554,
-0.7736372956385333,
-1.2615528470864479
],
[
1.6522894416931333,
0.687941153510181,
0.8702611919498351
],
[
3.006389959324227,
-0.23467872477130838,
-0.9716247848174717
],
[
1.5699583540274669,
1.712283679439604,
0.7225760632955849
],
[
0.46336279581939877,
-0.2591638323977394,
1.6705630750768432
],
[
-2.9271377230355036,
-0.25628011948834994,
-1.1832546210835369
],
[
-2.340499452647498,
-0.5305511384029779,
-1.6837414262522339
],
[
-0.5839713779981187,
-1.3558827823014086,
2.0250689608745827
],
[
-1.8419380136919878,
-0.4033338667898076,
-2.2823872170103128
],
[
0.9012058164932985,
0.41002321345751314,
0.34170783781355757
],
[
0.3751138088944186,
-0.25508066837445953,
0.7805105061067773
],
[
1.386614922735759,
0.6973728461085601,
0.31374579633637706
],
[
0.06422700792820762,
-0.11226272674201175,
0.8879233914685467
],
[
0.47502773976865836,
0.0414912516172305,
0.15456094096872838
],
[
0.12355647396188224,
0.0911843031180114,
-0.6458649634954354
],
[
1.0629799425048514,
-0.6448936075680622,
-0.6221751535345413
],
[
-1.1584460172420077,
1.69663791075227,
-1.537127390964328
],
[
-0.5600213834138211,
-0.6813975102315816,
-0.5111717203698029
],
[
0.7490715307788474,
-1.480320414854551,
1.4217225012536792
],
[
-0.7479050363839213,
2.3525720191734236,
0.5670984051703979
],
[
1.2597402275434033,
-1.021276683783651,
-0.2850795218118509
],
[
0.3362192431828595,
0.012317530348859605,
0.7220903853318983
],
[
-0.46164557730493533,
1.4104738527018652,
1.26170028503971
],
[
-0.9677003334144682,
-0.38640148513974293,
0.04148535409910002
],
[
0.026240486552326973,
-0.35187498561409064,
0.04679377087809115
],
[
0.7647866820324222,
0.07522110919012504,
0.407968188573664
],
[
-0.3192031688122667,
-1.5617582019798648,
-0.5309327425173032
],
[
0.6517234539324056,
0.04454751029604041,
-0.4575910335902299
],
[
-0.5049446350496776,
0.327924123747715,
0.42884106634517555
]
] | null | [] | null | null | null | -50,081.816807 | null | 1.697571 | 3.493954 | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} | MD_8281391655852507181021651 | 2024-08-16T14:34:49 | 6893917370119823390306522516764249622205761797168527251456823408361046049407918226615274742470573660852330538013283199585035727405018341585261878757079936 | PO_6893917370119823390306522 | null | null | null | [
"md22_AT-AT_3671"
] | [
"DS_eqt5dbhsmm68_0"
] | 2023-12-02T04:20:44 | 10300259334263612529382705262081611642438168205159169859440597948695941875584716629420748815770487483823148013337893423408528402349564809533538532664700422 | CO_1030025933426361252938270 | MD22_AT_AT | [
"Stefan Chmiela",
"Valentin Vassilev-Galindo",
"Oliver T. Unke",
"Adil Kabylda",
"Huziel E. Sauceda",
"Alexandre Tkatchenko",
"Klaus-Robert Müller"
] | Dataset containing MD trajectories of AT-AT DNA base pairs from the MD22 benchmark set. {DESC} | [
"C",
"H",
"N",
"O"
] | 4 | 19,999 | 20,001 | 1,200,060 | 0 | 19,999 | 0 | 19,999 | 0 | 19,999 | -50,081.058815 | 0.225768 | 0 | 2023-12-01T23:24:59 | [
[
0,
0,
0
]
] | [
0
] | 2023 | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | CC0-1.0 | {'source-publication': 'https://doi.org/10.1126/sciadv.adf0873', 'source-data': 'http://sgdml.org/', 'other': None} | 10.60732/3e801453 | 10775358422582224270499042887942434282022649429522670162902419769876441891219243980389007507223712799641938009572539669549945113269428991556737039047300460 | DS_eqt5dbhsmm68_0 | MD22_AT_AT__Chmiela-Vassilev-Galindo-Unke-Kabylda-Sauceda-Tkatchenko-Müller__DS_eqt5dbhsmm68_0 |
C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | 4 | 60 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-5.41112,
-3.28652,
-6.93753
],
[
-5.34466,
-3.5514,
-5.58522
],
[
-6.22874,
-4.19621,
-4.81288
],
[
-7.2389,
-4.67968,
-5.52278
],
[
-7.39736,
-4.52426,
-6.87535
],
[
-6.40214,
-3.77973,
-7.60525
],
[
-8.34962,
-5.49531,
-5.12679
],
[
-9.09302,
-5.69184,
-6.22431
],
[
-8.60531,
-5.13152,
-7.3619
],
[
-6.59473,
-3.50514,
-8.94326
],
[
-4.41125,
-3.24345,
-5.12084
],
[
-8.36044,
-5.9257,
-4.20952
],
[
-10.0387,
-6.28228,
-6.12305
],
[
-7.08379,
-4.26694,
-9.44862
],
[
-5.88109,
-3.05045,
-9.44922
],
[
-3.68331,
-1.52685,
-8.22766
],
[
-3.07979,
-0.818841,
-7.11683
],
[
-2.25803,
0.107884,
-7.54804
],
[
-1.86563,
0.32967,
-8.96317
],
[
-2.27367,
-0.520512,
-9.93553
],
[
-3.34476,
-1.58037,
-9.58569
],
[
-3.70668,
-2.39181,
-10.4035
],
[
-3.47588,
-1.00734,
-5.91268
],
[
-1.99645,
-0.375831,
-11.4334
],
[
-4.2552,
-2.29013,
-7.94423
],
[
-1.95268,
0.638424,
-6.69877
],
[
-0.952091,
0.917697,
-9.0994
],
[
-1.10234,
0.335053,
-11.5371
],
[
-2.89915,
-0.0140271,
-11.9628
],
[
-1.6791,
-1.34956,
-11.7765
],
[
0.60257,
5.17464,
-3.34209
],
[
1.11167,
5.45504,
-4.55443
],
[
2.20097,
6.1867,
-4.76352
],
[
2.58388,
6.90805,
-3.65329
],
[
2.05753,
6.81314,
-2.36713
],
[
1.06173,
5.81874,
-2.21517
],
[
3.60393,
7.85819,
-3.55736
],
[
3.62815,
8.36602,
-2.32152
],
[
2.65436,
7.75498,
-1.50133
],
[
0.500273,
5.36041,
-1.02662
],
[
0.675427,
4.86762,
-5.50161
],
[
4.36379,
7.95664,
-4.21508
],
[
4.26384,
9.18064,
-2.04315
],
[
0.681289,
5.86529,
-0.164369
],
[
-0.30457,
4.63708,
-1.02483
],
[
-1.44368,
2.98172,
-3.42975
],
[
-1.78605,
1.99971,
-4.37352
],
[
-3.00476,
1.40231,
-4.0602
],
[
-3.47341,
1.33788,
-2.84113
],
[
-3.02292,
2.15974,
-1.8489
],
[
-1.91359,
2.96279,
-2.11855
],
[
-1.25451,
3.46486,
-1.21013
],
[
-1.23394,
1.79851,
-5.496
],
[
-3.68496,
2.02654,
-0.502667
],
[
-0.633663,
3.5896,
-3.60737
],
[
-3.22092,
0.703201,
-4.76409
],
[
-4.31102,
0.673311,
-2.65236
],
[
-2.85744,
1.62172,
0.171265
],
[
-4.47912,
1.24831,
-0.548349
],
[
-4.00482,
2.86787,
0.0617019
]
] | [
false,
false,
false
] | [
0,
0,
0
] | 0 | 1249434277053868944284005969715954060675924873644569058163350786158286509220809099623192488370958982259541653031512031117688947417266036927413758313746601 | 1 | FHI-aims | DFT-PBE+MBE | null | [
[
1.4811486692390523,
0.03911923513386805,
2.068498110931027
],
[
0.07160584384793257,
0.026232811105936563,
-0.41070359624771346
],
[
0.932094067701691,
0.08571305412887355,
0.19836085411352258
],
[
-1.1519674201192591,
-1.0422172095572475,
0.0069705195173969565
],
[
-1.393917437832619,
-0.2518032094016527,
-2.2221935043858996
],
[
-2.693834507639922,
-0.6915663925962707,
-0.9822489902731172
],
[
2.364479802104526,
1.59867406363044,
0.7748905182412605
],
[
-0.9630560378867146,
-0.40078622568564776,
-1.8938448460609976
],
[
0.6819829256342396,
-0.21298843364127068,
2.222471034650863
],
[
-1.353432710431025,
-1.7335971365067455,
0.8522867708830393
],
[
-0.08708379345317131,
0.3337136652594832,
0.1319014621165124
],
[
-0.4905087248611702,
-0.06740299489788706,
-0.01006138275111954
],
[
0.8156571123182081,
0.5345449723722225,
-0.42728169316891024
],
[
0.20495566703472481,
0.868856194983456,
0.3242902118408453
],
[
1.2850605278109597,
0.5046887868366642,
-0.7308065702159174
],
[
0.986320879629383,
0.30173567412006874,
0.02855552260316404
],
[
-3.3999799119675718,
-2.0157283328943953,
-0.2974894610661227
],
[
1.8132049584474546,
1.723827203897942,
-1.064753534354386
],
[
0.4363859867828398,
-1.457883827496384,
2.188538623348649
],
[
-2.117391138078946,
-0.05813044856082322,
-0.3785699279752958
],
[
3.0140610693042422,
2.7001743396301885,
1.2508289041918315
],
[
-1.2974626615265294,
-1.0164892867130255,
-0.35445645071929294
],
[
1.25292339041023,
0.6531544693611251,
-2.320447891003864
],
[
1.427849849134833,
1.143346636263821,
1.5635231210086191
],
[
-1.1790179481324492,
-1.1556533689508093,
1.0500184118489642
],
[
0.8714970689110021,
0.7053258227639289,
-0.9979598051163021
],
[
-0.5161412466768108,
0.4963021691422894,
0.21998609908770944
],
[
-1.2130197420009041,
-0.66008405316444,
-0.22297388584646027
],
[
0.4154680103432717,
-0.17103236219432974,
0.07206203422096681
],
[
-0.0703795069896238,
-0.4333214455601848,
-0.5657671271806497
],
[
-0.40446827174784716,
0.23371127161328614,
0.00024140319636317337
],
[
0.3505749297791509,
-1.3433679019156974,
-0.6247292992542862
],
[
0.5173511051756374,
1.5705871335340258,
0.19170142867750847
],
[
0.16138861912787678,
-1.0106784967903462,
-1.1664943949259576
],
[
0.4461125552877428,
1.2088047511017663,
0.5647524071493758
],
[
-1.7956381599573243,
-1.6725925151393912,
1.0442986865444759
],
[
-0.17942635178636754,
-0.7472112107215119,
-1.3309701046105178
],
[
-3.102480477157552,
-1.999111208279688,
2.6492518724197223
],
[
1.71489853490481,
0.7476144968877874,
-1.8515561719371392
],
[
0.3418518066385075,
0.7160584384793257,
-0.9522800580674172
],
[
0.7932205249600414,
1.2452652896613852,
2.0641183364370668
],
[
-0.1002638791927176,
0.16270775516853284,
-0.45799865616689545
],
[
0.318275176988794,
0.2723014213154631,
0.3234016813519221
],
[
0.23600046265819852,
0.08671736677521129,
-0.23278154522565747
],
[
1.2523856755218628,
0.8728196740799702,
-0.5168090538768799
],
[
0.04287582409067254,
-1.259345614197908,
-1.2415533223674946
],
[
-0.14914259618634926,
1.579606867145349,
-1.5021325591165493
],
[
2.1144337061929255,
-0.6609383260112817,
-2.583403480646671
],
[
-1.3634758368944024,
0.6758512413426957,
2.1301228389841604
],
[
-2.573403718287194,
-0.9772924731972793,
0.23118140979172558
],
[
1.2109729562967961,
-0.27816034539347223,
0.16023686852827707
],
[
-0.10802215102157274,
0.7248830336230964,
0.802860365257143
],
[
-0.6140313748220099,
0.4257097444025137,
2.225198636786211
],
[
2.0113702404523854,
-2.156574942363522,
0.5385084514687368
],
[
0.4479728753450783,
0.3148515809858422,
0.1997454699510685
],
[
-0.5518819411116798,
-0.8227818345890757,
-0.2289381846969479
],
[
-0.06699884144953354,
-0.18832206406053525,
-0.1545839239437957
],
[
-0.8658293805311945,
0.10921249567364404,
-0.36084745235216237
],
[
0.295901033940244,
0.49766380200476806,
0.07876395647880349
],
[
-0.5080234864266198,
1.32528507058915,
-0.07292671445274464
]
] | null | [] | null | null | null | -50,081.494522 | null | 1.760633 | 4.543167 | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} | MD_8281391655852507181021651 | 2024-08-16T15:04:30 | 4694477540175484671655057939707871336146747416952466332627419743650120678808507289116464425627416538085288823999043540324751210063743525235190956872563282 | PO_4694477540175484671655057 | null | null | null | [
"md22_AT-AT_14649"
] | [
"DS_eqt5dbhsmm68_0"
] | 2023-12-02T04:20:44 | 10300721808460660056922969815816272817939435489864022441638657102248588967013711337128702687854113582605063512549275326945113126628329977645984565267234239 | CO_1030072180846066005692296 | MD22_AT_AT | [
"Stefan Chmiela",
"Valentin Vassilev-Galindo",
"Oliver T. Unke",
"Adil Kabylda",
"Huziel E. Sauceda",
"Alexandre Tkatchenko",
"Klaus-Robert Müller"
] | Dataset containing MD trajectories of AT-AT DNA base pairs from the MD22 benchmark set. {DESC} | [
"C",
"H",
"N",
"O"
] | 4 | 19,999 | 20,001 | 1,200,060 | 0 | 19,999 | 0 | 19,999 | 0 | 19,999 | -50,081.058815 | 0.225768 | 0 | 2023-12-01T23:24:59 | [
[
0,
0,
0
]
] | [
0
] | 2023 | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | CC0-1.0 | {'source-publication': 'https://doi.org/10.1126/sciadv.adf0873', 'source-data': 'http://sgdml.org/', 'other': None} | 10.60732/3e801453 | 10775358422582224270499042887942434282022649429522670162902419769876441891219243980389007507223712799641938009572539669549945113269428991556737039047300460 | DS_eqt5dbhsmm68_0 | MD22_AT_AT__Chmiela-Vassilev-Galindo-Unke-Kabylda-Sauceda-Tkatchenko-Müller__DS_eqt5dbhsmm68_0 |
C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | 4 | 60 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-7.12656,
-0.656911,
-8.01757
],
[
-7.87343,
-0.419132,
-6.88844
],
[
-8.99088,
-0.973158,
-6.47512
],
[
-9.28264,
-1.89619,
-7.34504
],
[
-8.76496,
-2.27535,
-8.54296
],
[
-7.61142,
-1.5166,
-8.89579
],
[
-10.4002,
-2.69689,
-7.21673
],
[
-10.3959,
-3.57554,
-8.28321
],
[
-9.35448,
-3.39364,
-9.05347
],
[
-6.98209,
-1.82784,
-10.0263
],
[
-7.43732,
0.433893,
-6.30173
],
[
-11.1403,
-2.62774,
-6.50294
],
[
-11.0864,
-4.41405,
-8.32541
],
[
-7.32482,
-2.57736,
-10.6877
],
[
-6.0218,
-1.72875,
-10.2059
],
[
-4.03532,
-0.469055,
-7.85411
],
[
-3.52664,
0.236589,
-6.79691
],
[
-2.09614,
0.259852,
-6.68001
],
[
-1.3587,
-0.281997,
-7.62268
],
[
-1.86063,
-1.0171,
-8.63029
],
[
-3.28708,
-0.991922,
-8.92632
],
[
-3.8567,
-1.25063,
-9.99921
],
[
-4.25437,
0.876034,
-6.06204
],
[
-1.00423,
-1.37705,
-9.80625
],
[
-5.03144,
-0.475638,
-8.04656
],
[
-1.67451,
0.974545,
-5.99332
],
[
-0.325613,
0.0895838,
-7.72365
],
[
-1.55775,
-0.901911,
-10.6259
],
[
-1.01998,
-2.51961,
-9.88386
],
[
0.0202087,
-1.05944,
-9.71826
],
[
1.38726,
4.1,
-2.59603
],
[
1.66089,
4.15582,
-3.91773
],
[
2.76291,
4.06125,
-4.63106
],
[
3.81099,
3.85608,
-3.73256
],
[
3.69919,
3.6761,
-2.33512
],
[
2.43821,
3.80507,
-1.74056
],
[
5.12686,
3.52623,
-4.04621
],
[
5.78458,
3.3527,
-2.8518
],
[
4.96501,
3.33505,
-1.85093
],
[
2.18792,
3.3664,
-0.500823
],
[
0.753996,
4.26458,
-4.44324
],
[
5.39179,
3.52663,
-5.0042
],
[
6.86922,
3.14291,
-2.80756
],
[
2.93696,
3.02166,
0.16487
],
[
1.32625,
3.37336,
-0.232453
],
[
-1.0032,
2.63369,
-2.32232
],
[
-1.42188,
2.08274,
-3.54576
],
[
-2.82446,
1.76274,
-3.52155
],
[
-3.55303,
1.72696,
-2.36516
],
[
-3.07136,
2.16062,
-1.20579
],
[
-1.69631,
2.72171,
-1.11271
],
[
-1.13934,
3.04678,
-0.0681899
],
[
-0.693819,
1.71325,
-4.44945
],
[
-3.69922,
2.02885,
0.158245
],
[
0.0312923,
2.96638,
-2.30567
],
[
-3.08967,
1.22166,
-4.35512
],
[
-4.58382,
1.24997,
-2.37188
],
[
-3.11074,
1.37984,
0.842102
],
[
-4.70088,
1.68856,
0.160839
],
[
-3.73298,
3.01369,
0.660268
]
] | [
false,
false,
false
] | [
0,
0,
0
] | 0 | 1369546455278786356867964420138784955066770577191671498508144680042686107626325558296866427681694393342653717814107008935043499311099930969765960184989520 | 1 | FHI-aims | DFT-PBE+MBE | null | [
[
-0.2344671079442735,
0.8196422734666726,
0.9172852262196384
],
[
2.196105659479303,
2.2592914952728567,
0.13715285509887426
],
[
1.0150365892323556,
1.2693323673262145,
0.6373309078477988
],
[
-3.7375651244232997,
-1.4897651166841,
0.3861508406191975
],
[
1.980343224111511,
0.5496920538646998,
-0.5060764381614832
],
[
-0.3596055044164494,
-2.16225997638489,
-0.23988024903418456
],
[
-1.1784845696544717,
-0.8757077233997496,
0.3165531884229015
],
[
-0.00731075427660101,
-0.2511028791236581,
1.000891218539982
],
[
-0.3455676767017494,
0.12060121028105683,
-1.271058258661458
],
[
-0.8494247400256002,
-1.6396314597645503,
-2.5490157462535006
],
[
-0.3938288888558366,
-0.8394640053596338,
-0.16340201447198133
],
[
0.6726856617579523,
0.01233708755971877,
-0.3438443872127398
],
[
-0.06416759910586381,
0.09747686823502648,
-0.15295169907297737
],
[
-0.25557978921035535,
1.0408078761804782,
1.5088800136834817
],
[
1.9079468526494707,
1.0835778918576333,
0.2803727819744805
],
[
1.1783804958051103,
-0.6742988064230544,
-0.6772952660025854
],
[
0.6793550609378636,
0.20073937521247012,
-0.26292957118046684
],
[
-2.0916805608762843,
1.891594249068557,
2.2557356387530083
],
[
1.700154739578608,
0.032921854224914775,
-1.3039846227531784
],
[
0.16269864870671374,
-0.16405941428711435,
-1.7477121523263885
],
[
-0.20814639779973046,
0.23994616247211345,
0.5977611630385075
],
[
0.42034083469858124,
-0.2918677386364497,
0.5773756977948385
],
[
-0.22022460165916266,
0.45906107671246,
1.3275790316854914
],
[
-1.0791460804389927,
-1.7090920813925203,
0.3340870301940673
],
[
-1.018943694993799,
0.4534801165404536,
0.4573655402499468
],
[
-0.5352301252138519,
-1.1610565362968233,
-0.7900592817856881
],
[
-0.12009905395788796,
-0.5019828667532672,
0.5206684591240328
],
[
0.5786289203975657,
-0.4145031590314834,
-0.6077002156525233
],
[
0.07085130844006224,
1.2632397107281812,
-0.4509910169765596
],
[
0.5344539077540313,
0.321490191651984,
0.016552772284518843
],
[
1.613166347154018,
-0.5978652368878687,
1.2394241448659753
],
[
-0.7140116527752176,
0.363377747814762,
0.5666344092586616
],
[
2.1035449797034866,
-0.35521835802482643,
1.469739573502806
],
[
-0.8887126181595375,
-0.712216378873733,
-0.7870931770788875
],
[
1.7775293101684366,
0.3571883892650304,
-1.1288543527402426
],
[
-0.35761899481676324,
-0.9408015797649302,
-1.2213456499498179
],
[
-1.662189466613639,
1.2272821957738091,
0.3679669709305618
],
[
0.6931795372613727,
-0.9767937860024226,
-0.7090334536474295
],
[
-0.6786829173274044,
0.543347885464043,
1.7142220548839606
],
[
7.194625206355223,
-0.13556702981922958,
-0.6077826074499345
],
[
-1.0894407187049935,
0.28393557675095327,
-1.1450161542639936
],
[
0.8699402975809707,
0.008298024830105817,
-0.7515866488050817
],
[
-0.6360039662684406,
0.09332345436342766,
-0.00038332566925007393
],
[
-1.1517375903685858,
0.7603288521514413,
-1.4185048847442552
],
[
-6.871909545127008,
-0.011231389638461447,
2.4625086953822075
],
[
1.688368376138427,
0.3165427810379653,
-1.2104309049980386
],
[
-2.1524206612098453,
-0.6687438647133884,
2.738156958236718
],
[
1.6753071080435682,
0.06756084023608523,
-0.8823424312965406
],
[
-1.6280315619711416,
-0.9983153907682869,
-0.5474284476410888
],
[
1.146499206617394,
0.9265868265063157,
2.5090427152779338
],
[
-0.7211797391499858,
-1.2927446470221446,
-0.7975656081708806
],
[
0.242835079073971,
0.39145427052624016,
-0.0781863466148476
],
[
0.4266680910987168,
0.41287960698144516,
-1.0384878966217965
],
[
0.7552075514807813,
0.7151261102454629,
0.2765901311912318
],
[
-1.3681591601156664,
0.019265717352747756,
-0.1558041898275584
],
[
-0.6974118738020705,
0.3287818657228687,
0.213156686364405
],
[
1.2165669256999727,
0.5225764796956588,
-0.4469104547995137
],
[
-0.0642109632097644,
0.17805431153895276,
-0.41717698967799394
],
[
-1.2986898656669161,
-0.6533105801351672,
-0.30942846615203395
],
[
0.17949009701910143,
-0.1135441360122743,
-0.10892759351101713
]
] | null | [] | null | null | null | -50,081.712177 | null | 1.787499 | 7.299809 | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} | MD_8281391655852507181021651 | 2024-08-16T14:48:39 | 3534204912579589445958700684555266704194698327566859863437206465761985460686418188734855492143081522155893555186144363489122588430958437286479642506582260 | PO_3534204912579589445958700 | null | null | null | [
"md22_AT-AT_17631"
] | [
"DS_eqt5dbhsmm68_0"
] | 2023-12-02T04:20:43 | 10301485064897937526006491448244762469307433632038649258741056812721269886860690742489854138914366414056191919423267932624681087681116648718004099229953576 | CO_1030148506489793752600649 | MD22_AT_AT | [
"Stefan Chmiela",
"Valentin Vassilev-Galindo",
"Oliver T. Unke",
"Adil Kabylda",
"Huziel E. Sauceda",
"Alexandre Tkatchenko",
"Klaus-Robert Müller"
] | Dataset containing MD trajectories of AT-AT DNA base pairs from the MD22 benchmark set. {DESC} | [
"C",
"H",
"N",
"O"
] | 4 | 19,999 | 20,001 | 1,200,060 | 0 | 19,999 | 0 | 19,999 | 0 | 19,999 | -50,081.058815 | 0.225768 | 0 | 2023-12-01T23:24:59 | [
[
0,
0,
0
]
] | [
0
] | 2023 | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | CC0-1.0 | {'source-publication': 'https://doi.org/10.1126/sciadv.adf0873', 'source-data': 'http://sgdml.org/', 'other': None} | 10.60732/3e801453 | 10775358422582224270499042887942434282022649429522670162902419769876441891219243980389007507223712799641938009572539669549945113269428991556737039047300460 | DS_eqt5dbhsmm68_0 | MD22_AT_AT__Chmiela-Vassilev-Galindo-Unke-Kabylda-Sauceda-Tkatchenko-Müller__DS_eqt5dbhsmm68_0 |
C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | 4 | 60 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-6.29045,
-2.35581,
-7.16615
],
[
-6.72456,
-2.6301,
-5.90968
],
[
-6.73475,
-3.78678,
-5.2058
],
[
-6.54346,
-4.78888,
-6.10781
],
[
-6.31724,
-4.74156,
-7.49188
],
[
-6.05907,
-3.43423,
-7.90663
],
[
-6.45421,
-6.10994,
-5.8297
],
[
-6.21737,
-6.7678,
-6.97486
],
[
-6.17333,
-5.97065,
-8.01986
],
[
-5.52262,
-3.51406,
-9.17092
],
[
-6.82306,
-1.69963,
-5.34573
],
[
-6.62854,
-6.7191,
-5.03745
],
[
-6.12052,
-7.87186,
-7.00842
],
[
-5.02293,
-4.3988,
-9.30146
],
[
-5.24244,
-2.74526,
-9.68188
],
[
-5.01154,
0.369822,
-8.03763
],
[
-4.31299,
0.984192,
-6.99244
],
[
-3.10153,
1.45571,
-7.25086
],
[
-2.33556,
1.22301,
-8.41721
],
[
-3.03029,
0.701878,
-9.43968
],
[
-4.44403,
0.261501,
-9.28628
],
[
-5.09316,
-0.381995,
-10.1449
],
[
-4.80735,
1.10303,
-5.81802
],
[
-2.38612,
0.419597,
-10.7362
],
[
-5.8032,
-0.31539,
-7.9222
],
[
-2.58347,
1.60591,
-6.33127
],
[
-1.28851,
1.5597,
-8.50867
],
[
-2.63867,
1.12344,
-11.4441
],
[
-2.56152,
-0.633709,
-11.1403
],
[
-1.19728,
0.570344,
-10.6726
],
[
0.968718,
3.00186,
-2.53876
],
[
1.72054,
2.03607,
-3.1582
],
[
2.91102,
2.16042,
-3.70024
],
[
3.44522,
3.32175,
-3.51045
],
[
2.81972,
4.4162,
-2.84192
],
[
1.59692,
4.19143,
-2.29749
],
[
4.72887,
3.75763,
-3.75016
],
[
4.83727,
5.04908,
-3.26817
],
[
3.71474,
5.43163,
-2.71071
],
[
0.953199,
5.06439,
-1.56209
],
[
1.3244,
0.99405,
-3.36984
],
[
5.5541,
3.3281,
-4.13351
],
[
5.69234,
5.68268,
-3.5018
],
[
1.45905,
5.88023,
-1.21303
],
[
-0.0675106,
5.08075,
-1.59973
],
[
-1.77964,
3.45224,
-2.78216
],
[
-2.3548,
2.90272,
-3.99816
],
[
-3.69167,
2.65597,
-3.88763
],
[
-4.51772,
3.35002,
-2.99835
],
[
-3.95686,
4.14314,
-2.01923
],
[
-2.47747,
4.21115,
-1.89104
],
[
-1.9025,
4.93192,
-1.05462
],
[
-1.57514,
2.33637,
-4.79009
],
[
-4.66944,
4.56675,
-0.842777
],
[
-0.741946,
3.30836,
-2.62174
],
[
-4.23675,
2.04399,
-4.57082
],
[
-5.59456,
3.33785,
-3.08582
],
[
-4.55,
5.63147,
-0.839813
],
[
-4.40025,
4.3613,
0.144883
],
[
-5.73603,
4.44373,
-0.92538
]
] | [
false,
false,
false
] | [
0,
0,
0
] | 0 | 5759440303701460753195136837575653296228553283071741807488754834800676542997118368868986080479185629750483606239054215941726444083651769855799225973278452 | 1 | FHI-aims | DFT-PBE+MBE | null | [
[
-0.4869745503932718,
-0.5310715076497852,
-0.1333055918008136
],
[
1.0829144210679544,
0.8770216557479377,
1.2814699800079905
],
[
-0.34885337485429735,
0.5050703909509893,
-1.9923724265335359
],
[
-0.24804007246515922,
0.2185069495036602,
1.298603137459115
],
[
-0.8356956647306724,
1.1292793209584686,
2.8193345607386284
],
[
0.6437574680458666,
-1.0618177845203156,
-2.944643811780173
],
[
-0.05588288705565547,
-1.9531192396827188,
1.2034232658077029
],
[
-0.09132263460945429,
-1.25805336390167,
-1.3908385864556767
],
[
0.8824898692498025,
-0.7332219508031804,
-1.0439474373028814
],
[
-0.2862269360010606,
-0.9761866885478141,
1.3938393824455977
],
[
-0.4337624584968539,
-0.1538601770496948,
0.31645822103535914
],
[
-0.09923441536611755,
0.9108673388423506,
0.7220990581526784
],
[
-0.1097441395874653,
0.718274344188646,
-0.0013034555806855912
],
[
-0.3939477065005242,
0.3945231481592851,
-0.4197896769380048
],
[
0.7849943544500987,
2.2604189619742727,
-1.247290393313543
],
[
0.5311755814991465,
0.35800710354667353,
0.5852376098320161
],
[
-3.153862603869365,
-0.7954754583628721,
2.121423999741701
],
[
3.6233354019283572,
0.5207118232279333,
0.8551488017404784
],
[
-1.6938409260506817,
0.4072557163465773,
0.8659941641260169
],
[
-0.3165787732442028,
-0.6520530211220501,
-0.9354808042163275
],
[
-0.1859886416296443,
-1.5529032519633637,
-0.9914291710688727
],
[
0.9815291461483673,
0.811849743995736,
0.32418960711979594
],
[
0.28723341685259335,
-0.5421336905548264,
-1.9494636457238987
],
[
3.388406032636503,
-2.1434963286271027,
0.6349632277748263
],
[
0.49772017533983887,
0.7152475297363846,
0.64035338588967
],
[
-0.16171384990713125,
0.5055647417354561,
-0.9100824485617499
],
[
-0.5201697719291759,
-0.19971207959106507,
0.5198055134564109
],
[
-1.044428778856178,
1.5215076407393342,
-2.028421006106099
],
[
0.003038583470060028,
1.2411066720973183,
0.4936135947004526
],
[
-2.225727678853798,
-0.467399993892544,
0.14020265252620298
],
[
1.1880506909749424,
-1.1879336078944112,
-0.4124607097377655
],
[
-1.9446025296766423,
-0.6204666078408579,
-0.5791319440028125
],
[
0.7004083333816017,
-1.8768591265631354,
-0.398975340706759
],
[
0.6743465069373451,
2.0069557746753053,
0.8149589502454085
],
[
3.1761994537885605,
-0.9764772280439482,
-0.953724082727307
],
[
-1.5494904969863872,
-1.3633370717619204,
-0.3185050067394672
],
[
0.5634341383907978,
0.7022426349765967,
-0.2600037950902938
],
[
-0.9922704346845443,
-0.31676914166032644,
-0.16506719606176412
],
[
0.07930340593132687,
1.8196098365935722,
0.43154351730026047
],
[
-0.4631416388895058,
1.812368031242173,
1.0650831015440303
],
[
-0.39086408507215303,
1.3390445007568081,
0.6783056496234692
],
[
-0.1928796313804876,
-0.8114594670606308,
-0.3646977511374961
],
[
0.014339251600913061,
-0.15047170597090245,
0.32360158987090387
],
[
-0.31250341475962506,
-0.12554471812572446,
-0.440644341785878
],
[
-0.3384021921732154,
-0.00798671392820346,
0.846935640461706
],
[
-0.6784444147559512,
-0.03517847882779774,
-1.8790793686828458
],
[
1.9764924916851385,
-2.135170420678189,
2.508153751147972
],
[
-2.2512170991265665,
0.918711905237968,
-0.5900683710065422
],
[
2.0479825533756566,
0.9207890458148064,
0.9051779684105928
],
[
1.192760032658547,
-2.5557415187684827,
-0.33661038740004284
],
[
-0.69078583872606,
0.6530026949974731,
-0.178364364881842
],
[
-0.032596623445660326,
-0.3210877727677865,
-0.022160661565047455
],
[
-1.01023184652017,
0.6358001549801078,
-0.5635338758297692
],
[
-1.8644569928475656,
2.3566959454543692,
-0.9764728916335582
],
[
-0.14368218822318657,
-0.174488047634168,
-0.44378390290828096
],
[
1.1308794563924005,
0.3748874482720575,
-0.24096261706754338
],
[
-0.2384201796558516,
-0.6657777600065878,
-0.2798112168289678
],
[
-0.06033421232105138,
1.4134139389463254,
0.2520096225362195
],
[
1.1463257502017916,
-1.3151552159179714,
1.4775754670776435
],
[
-0.7507887492933109,
-0.38834376335345056,
-0.1270754709934154
]
] | null | [] | null | null | null | -50,080.994757 | null | 1.771511 | 4.05944 | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} | MD_8281391655852507181021651 | 2024-08-16T15:09:09 | 6689302194884448119235915196937289207165547505271427305382346454997797581434538104477111757945148304895604849158595968611577156854454428964499386930679826 | PO_6689302194884448119235915 | null | null | null | [
"md22_AT-AT_15863"
] | [
"DS_eqt5dbhsmm68_0"
] | 2023-12-02T04:20:44 | 10302653228553307431627584167333304939435251935395219224837050386268656776047215879533452279137145296834349485642697453207340318518958547415777920828342092 | CO_1030265322855330743162758 | MD22_AT_AT | [
"Stefan Chmiela",
"Valentin Vassilev-Galindo",
"Oliver T. Unke",
"Adil Kabylda",
"Huziel E. Sauceda",
"Alexandre Tkatchenko",
"Klaus-Robert Müller"
] | Dataset containing MD trajectories of AT-AT DNA base pairs from the MD22 benchmark set. {DESC} | [
"C",
"H",
"N",
"O"
] | 4 | 19,999 | 20,001 | 1,200,060 | 0 | 19,999 | 0 | 19,999 | 0 | 19,999 | -50,081.058815 | 0.225768 | 0 | 2023-12-01T23:24:59 | [
[
0,
0,
0
]
] | [
0
] | 2023 | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | CC0-1.0 | {'source-publication': 'https://doi.org/10.1126/sciadv.adf0873', 'source-data': 'http://sgdml.org/', 'other': None} | 10.60732/3e801453 | 10775358422582224270499042887942434282022649429522670162902419769876441891219243980389007507223712799641938009572539669549945113269428991556737039047300460 | DS_eqt5dbhsmm68_0 | MD22_AT_AT__Chmiela-Vassilev-Galindo-Unke-Kabylda-Sauceda-Tkatchenko-Müller__DS_eqt5dbhsmm68_0 |
C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | 4 | 60 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-5.30492,
-3.01505,
-6.73031
],
[
-5.90572,
-2.68912,
-5.48255
],
[
-7.04677,
-3.18896,
-5.02566
],
[
-7.77857,
-3.85412,
-5.93147
],
[
-7.40496,
-4.06089,
-7.27277
],
[
-6.03059,
-3.70168,
-7.58844
],
[
-8.92737,
-4.65434,
-5.81446
],
[
-9.28935,
-4.96852,
-7.10443
],
[
-8.37796,
-4.7315,
-8.01542
],
[
-5.55556,
-4.05889,
-8.82099
],
[
-5.32333,
-1.97624,
-4.86428
],
[
-9.72911,
-4.46512,
-5.2291
],
[
-10.2535,
-5.3558,
-7.3371
],
[
-6.08537,
-4.80233,
-9.18847
],
[
-4.88082,
-3.57334,
-9.43232
],
[
-3.16107,
-1.85295,
-7.72381
],
[
-2.77151,
-1.02989,
-6.74859
],
[
-2.10596,
0.120177,
-7.15265
],
[
-1.55402,
0.305307,
-8.39228
],
[
-1.90245,
-0.57709,
-9.42431
],
[
-2.87052,
-1.68354,
-9.13401
],
[
-3.1837,
-2.565,
-9.90245
],
[
-3.05923,
-1.1612,
-5.57405
],
[
-1.5446,
-0.303442,
-10.8417
],
[
-3.82848,
-2.61104,
-7.53677
],
[
-1.869,
0.671529,
-6.40636
],
[
-0.781444,
1.06107,
-8.53159
],
[
-0.579161,
0.130331,
-11.0435
],
[
-2.42648,
0.220499,
-11.2676
],
[
-1.55334,
-1.3328,
-11.3204
],
[
0.145993,
5.02128,
-3.49304
],
[
0.480858,
5.0744,
-4.80246
],
[
1.14326,
6.02412,
-5.41788
],
[
1.2837,
7.11037,
-4.62525
],
[
0.917346,
7.22346,
-3.32545
],
[
0.570936,
6.01839,
-2.68843
],
[
1.72802,
8.3415,
-5.03994
],
[
1.59129,
9.19866,
-3.96378
],
[
1.14272,
8.60315,
-2.91753
],
[
0.369231,
5.79622,
-1.35127
],
[
-0.014247,
4.32385,
-5.4112
],
[
2.20564,
8.52266,
-5.89355
],
[
1.90501,
10.2398,
-4.10149
],
[
0.483609,
6.59336,
-0.710577
],
[
0.0278689,
4.89665,
-0.97365
],
[
-0.912592,
2.44977,
-2.69992
],
[
-1.39771,
1.77344,
-3.76712
],
[
-1.94436,
0.531213,
-3.46168
],
[
-1.981,
0.0492981,
-2.10532
],
[
-1.59566,
0.844706,
-1.00813
],
[
-1.1295,
2.23321,
-1.30938
],
[
-0.913545,
3.06444,
-0.461697
],
[
-1.3318,
2.28255,
-4.9101
],
[
-1.8639,
0.293412,
0.384635
],
[
-0.708598,
3.45505,
-2.91962
],
[
-2.33418,
-0.0516898,
-4.18214
],
[
-2.58041,
-0.894823,
-1.81864
],
[
-0.823872,
0.511546,
0.940531
],
[
-2.01154,
-0.783763,
0.241182
],
[
-2.75573,
0.799326,
0.756446
]
] | [
false,
false,
false
] | [
0,
0,
0
] | 0 | 7466593141495880835943548759325108778516415958540181897761514954597722496910423596768937837265097445742781832307186482087684634711287320729304203522139247 | 1 | FHI-aims | DFT-PBE+MBE | null | [
[
-1.2191774447547883,
0.8160907533572141,
2.373863794188615
],
[
0.8705343858044089,
-0.6686050995809065,
-1.67836427736856
],
[
-0.29035476505135804,
0.4597418931436993,
0.4331601310936747
],
[
0.7184261185522981,
-1.1467116907265071,
-0.8340174739097194
],
[
1.2727668043551414,
0.08319099784601505,
0.16398005797697626
],
[
-1.4660449518504755,
-0.23481922446794634,
-1.2795316045636338
],
[
-0.8209952335083712,
1.379529228158402,
-0.040025805090013855
],
[
0.7038210883585783,
-0.44485933268501565,
-0.4741040843555757
],
[
0.610596937793083,
0.5409715325702905,
0.41029207090169684
],
[
0.39300366995860825,
0.5177543913419128,
0.6572393679485611
],
[
-0.2537944890527679,
-0.5891967525181402,
-0.2691011504475993
],
[
0.16258460111345516,
0.09421371941650686,
0.8758941890465223
],
[
-0.7154036405104267,
-0.511982629112744,
0.009957092081238612
],
[
-0.7270685844596864,
-0.8184844518925269,
-1.1203506519653363
],
[
0.10281021937376045,
-0.1334872873961571,
0.7570071617926559
],
[
0.838306183785488,
0.1355488168955913,
-3.161191137428565
],
[
-0.34459328528710303,
1.27630965164382,
-0.563382101466117
],
[
0.07508321133972115,
-1.6916120111101913,
-2.2186029565829304
],
[
-0.8188400375445117,
-2.0157066508424446,
-1.1571884582288905
],
[
-0.36983639744971636,
1.3256276470099646,
1.4514052303736351
],
[
2.347515764658614,
1.0538474622233867,
2.298739820591227
],
[
-1.0389258740711926,
-0.6699146955187044,
-1.2605511362863442
],
[
-0.23403216598215057,
-0.41937294789952007,
1.9808419113063678
],
[
-1.2135401112477113,
-2.2889308602889127,
-0.5151091810039766
],
[
-0.2819291196634728,
-0.005696872421732633,
1.0243685443917632
],
[
1.04531340657575,
2.2944511107154577,
2.3891322951720135
],
[
-0.2835032366350644,
0.23175945329672049,
0.1571796992032852
],
[
0.2903760134622693,
0.6103107347073391,
0.08617401455333687
],
[
0.6779413911507043,
0.1583990978049699,
-0.3101474429947058
],
[
0.08439261716510049,
0.9698338473263773,
0.012751648393008441
],
[
0.8121055922087496,
-0.3198185054466161,
-0.5422724556873083
],
[
-1.094067668591187,
-0.3931758254510937,
0.6244517689893225
],
[
0.3268625704842285,
0.9948245804042891,
-0.5353038441904829
],
[
0.47652813776361896,
-0.7228449207397686,
-2.2960816010221206
],
[
0.7433951695782597,
2.322464321835241,
1.935973073000424
],
[
-2.041105006497023,
-0.6070540905044045,
1.4150574384841579
],
[
-0.17051502843479566,
-0.024278911312383637,
0.49224762542758393
],
[
0.7450083142433617,
-0.04001236221780467,
-1.2624418112164102
],
[
-0.8658987630974355,
-1.678212503004908,
1.5726989653939845
],
[
0.5878784837595622,
1.215725662084301,
0.05014885159688004
],
[
0.34896742244755585,
-0.5130407132479184,
-0.11213957268693407
],
[
0.21081329018961692,
0.1451613378072358,
-0.842612239302817
],
[
-0.2535473136605345,
-0.1775456506001988,
0.4179016038541729
],
[
-0.020023071427371617,
-0.6270406059921879,
-0.37262557661260254
],
[
0.014943140111832722,
0.3415309122696431,
-0.4312247911365911
],
[
-0.24693515509777209,
1.3921698644454248,
1.731567696444198
],
[
-0.27349133232649536,
-0.24408179706111305,
-1.12937905839744
],
[
0.5334435241331476,
-0.2511314994322325,
2.685946577140404
],
[
-0.6612505475593659,
1.3047088032883185,
0.5722674063553487
],
[
-0.8128688004374001,
-0.9099523562500482,
-2.252253501209791
],
[
-0.3677991518484665,
-3.0234407249779407,
-1.1742132054202632
],
[
0.4745420618049717,
1.6213318079185,
0.8731318956280544
],
[
-0.35648458985872367,
-1.1895163976867826,
0.5255252387608992
],
[
2.899436733463804,
1.0343466246992898,
-0.7222725145682807
],
[
0.5524630201039478,
-0.11283339834934356,
-0.19661848441879673
],
[
-0.37423221666211953,
-0.5491500025659424,
-0.9292233640234717
],
[
1.114843410769961,
1.1721100463810845,
-1.2031023714388385
],
[
-2.5199314417673726,
-0.5022126965039403,
-0.34414880322212194
],
[
-0.06144389973986755,
0.03512084793371385,
0.5029455498598604
],
[
0.1629245756880358,
-0.002359510275797518,
0.7457281583681115
]
] | null | [] | null | null | null | -50,081.760945 | null | 1.618507 | 3.473491 | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} | MD_8281391655852507181021651 | 2024-08-16T14:34:33 | 4553888587724775436863080711649922034823980066954060550687546457406906042812646178119267875161202552740180379685939075557797059728170092018023265355372384 | PO_4553888587724775436863080 | null | null | null | [
"md22_AT-AT_14197"
] | [
"DS_eqt5dbhsmm68_0"
] | 2023-12-02T04:20:44 | 10306961027842947216402676968219227618744536085142913940913466124470544757708065580792305168873695941866407919392747473937107419590810474393422613556943953 | CO_1030696102784294721640267 | MD22_AT_AT | [
"Stefan Chmiela",
"Valentin Vassilev-Galindo",
"Oliver T. Unke",
"Adil Kabylda",
"Huziel E. Sauceda",
"Alexandre Tkatchenko",
"Klaus-Robert Müller"
] | Dataset containing MD trajectories of AT-AT DNA base pairs from the MD22 benchmark set. {DESC} | [
"C",
"H",
"N",
"O"
] | 4 | 19,999 | 20,001 | 1,200,060 | 0 | 19,999 | 0 | 19,999 | 0 | 19,999 | -50,081.058815 | 0.225768 | 0 | 2023-12-01T23:24:59 | [
[
0,
0,
0
]
] | [
0
] | 2023 | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | CC0-1.0 | {'source-publication': 'https://doi.org/10.1126/sciadv.adf0873', 'source-data': 'http://sgdml.org/', 'other': None} | 10.60732/3e801453 | 10775358422582224270499042887942434282022649429522670162902419769876441891219243980389007507223712799641938009572539669549945113269428991556737039047300460 | DS_eqt5dbhsmm68_0 | MD22_AT_AT__Chmiela-Vassilev-Galindo-Unke-Kabylda-Sauceda-Tkatchenko-Müller__DS_eqt5dbhsmm68_0 |
C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | 4 | 60 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.02876,
-2.12762,
-4.70912
],
[
-1.52818,
-1.68676,
-3.46761
],
[
-1.13595,
-1.99128,
-2.22899
],
[
-0.0360823,
-2.74567,
-2.28612
],
[
0.556428,
-3.22697,
-3.4946
],
[
0.0640029,
-2.92984,
-4.75716
],
[
0.682822,
-3.38698,
-1.24151
],
[
1.67323,
-4.12525,
-1.82439
],
[
1.64693,
-4.03877,
-3.19355
],
[
0.39664,
-3.38756,
-6.00725
],
[
-2.45538,
-0.964772,
-3.52145
],
[
0.42935,
-3.4154,
-0.228819
],
[
2.36888,
-4.88583,
-1.30881
],
[
1.33639,
-3.71314,
-6.11343
],
[
-0.0914138,
-3.05123,
-6.84313
],
[
-1.79633,
-0.963426,
-7.18295
],
[
-2.53819,
0.197701,
-7.07707
],
[
-2.90826,
0.84973,
-8.32629
],
[
-2.77447,
0.167954,
-9.44977
],
[
-1.93364,
-0.84335,
-9.51972
],
[
-1.31739,
-1.49859,
-8.43031
],
[
-0.545174,
-2.48543,
-8.42782
],
[
-3.00966,
0.602254,
-6.00503
],
[
-1.47852,
-1.51422,
-10.8266
],
[
-1.51353,
-1.25757,
-6.17092
],
[
-3.64799,
1.57186,
-8.28161
],
[
-3.31781,
0.578832,
-10.3361
],
[
-1.74999,
-2.62105,
-10.6819
],
[
-0.382038,
-1.52166,
-10.7785
],
[
-1.7829,
-1.00963,
-11.7344
],
[
-4.77085,
3.46528,
-5.59022
],
[
-4.48379,
4.61519,
-6.44051
],
[
-5.06864,
4.80804,
-7.60991
],
[
-6.23281,
4.04364,
-7.66549
],
[
-6.79396,
3.18445,
-6.74611
],
[
-5.87975,
2.79751,
-5.73052
],
[
-7.30181,
4.23038,
-8.64752
],
[
-8.32216,
3.49274,
-8.21076
],
[
-8.07251,
2.84144,
-7.04392
],
[
-6.0482,
1.69204,
-4.86713
],
[
-3.51812,
5.16697,
-6.34209
],
[
-7.24712,
5.02953,
-9.21401
],
[
-9.21617,
3.30886,
-8.82887
],
[
-6.71691,
0.90103,
-5.07786
],
[
-5.21244,
1.37739,
-4.3194
],
[
-2.75548,
4.20392,
-3.37572
],
[
-1.7134,
5.08921,
-3.41208
],
[
-0.748446,
4.83427,
-2.39851
],
[
-0.751004,
3.6795,
-1.59071
],
[
-1.77587,
2.80251,
-1.58511
],
[
-2.88297,
3.14945,
-2.49712
],
[
-3.81741,
2.30743,
-2.66025
],
[
-1.41784,
5.9187,
-4.37036
],
[
-1.74435,
1.64056,
-0.558651
],
[
-3.4174,
4.24748,
-4.09591
],
[
0.0873186,
5.37023,
-2.65128
],
[
0.155398,
3.614,
-0.987715
],
[
-0.786791,
1.14316,
-0.52698
],
[
-2.42827,
0.844406,
-0.858995
],
[
-1.98094,
1.96297,
0.410019
]
] | [
false,
false,
false
] | [
0,
0,
0
] | 0 | 4059020539725827658702084593930575078186562929836787630352816839683036296487126114229269064225265922627487552628801348766201116879604331304673777149634968 | 1 | FHI-aims | DFT-PBE+MBE | null | [
[
-1.1335029846783862,
1.3964412286796333,
1.9559986161817182
],
[
-1.5057621346130288,
0.7969671835370524,
-1.719581858126074
],
[
0.3163255268774234,
0.20364173468653682,
-0.16701467796793976
],
[
0.4028729063653443,
-1.3250986049423774,
-0.33528127761548965
],
[
2.408390293714267,
-1.0394072156244891,
1.913879062063072
],
[
-1.8967545774327277,
0.7936931936925578,
-1.3272971650101375
],
[
-0.8141437050920776,
0.5708190452850688,
0.2514033923636892
],
[
0.8582189802966405,
-1.271491899700464,
-2.3240124203444927
],
[
-0.043303177334612884,
-0.3367838438156452,
2.089716166969587
],
[
0.37812501226927575,
0.029515690591730974,
2.1200103299545416
],
[
1.7568402961974636,
-1.3612816132370325,
-0.2028204185586596
],
[
0.18874659863772206,
0.26927504050424067,
-1.2183882180637975
],
[
-1.1632420871334133,
1.5708386453366492,
-0.5025726185663152
],
[
0.4921522243990026,
-0.4278103015954584,
-0.16345752052497411
],
[
-0.04033173884303254,
0.249417316405042,
-0.26144304969875454
],
[
0.43953422072602283,
1.0192298980795431,
0.07110672301203676
],
[
-1.63816141664232,
0.6128692168374741,
0.5055387232731158
],
[
-0.9667853508221657,
0.4977418573917891,
2.719735886899746
],
[
-0.6966920296773207,
1.4168613852064227,
-1.9679844544998422
],
[
1.9346287857795057,
-2.8220578264635856,
-3.3642652359950436
],
[
-0.11528173565557105,
-0.10087661398083299,
3.263014389797548
],
[
-0.7358888431930669,
0.9913511156818516,
-0.44200163823796657
],
[
0.7922968695469587,
-0.12577194603016356,
-0.9400253623051095
],
[
-0.1956406238758384,
-1.109856538821393,
1.594216233749459
],
[
0.026209784766765346,
-0.7599949485514067,
-0.9720280709837474
],
[
0.6164164005365426,
-0.47817163730145135,
0.47826703833003265
],
[
0.554960792488622,
-0.35920915650679797,
0.5203042006512678
],
[
0.12827362118418878,
1.2748786362151003,
-0.961395192707322
],
[
0.08008656164777159,
0.026408739275461272,
-0.22675566934763106
],
[
-0.46256489630762787,
-0.13296648450831097,
-0.3077537444593931
],
[
2.205125393090626,
3.9827587771084243,
-0.6941769116510863
],
[
0.36503338930168666,
-3.1146571175328384,
0.10478675522954949
],
[
-2.0838273216598866,
-0.5879261842738529,
0.20064440782492782
],
[
-0.553868017070327,
2.1817608139089866,
-1.884942195530206
],
[
0.4594209987748349,
-0.13355623632135905,
0.30186966920112157
],
[
-0.5047321509405648,
-2.596868034907805,
1.6427753572973431
],
[
3.2492159319363796,
-0.7729824976696343,
2.2301421446308782
],
[
-1.299847687241062,
-1.4525153514334905,
1.1778514537375229
],
[
-0.8076607715589388,
-0.01943861003499942,
-1.7140702805203085
],
[
-0.22779684148228427,
-0.45617302739268045,
-0.6719311263500821
],
[
-0.6530243770494234,
-0.4510777451843608,
0.7121643419490523
],
[
-0.3214338183169132,
1.05262893090378,
-1.3470451779264676
],
[
0.240352484125662,
0.32889070962365924,
0.4949188542278605
],
[
0.851315414955666,
1.5880628674059647,
-0.026179126345307634
],
[
-0.732319977442048,
0.8244643618204186,
-0.6080644741252883
],
[
1.4304907230623791,
1.062195052224251,
1.5656869897932586
],
[
2.5839542047662087,
1.3012917119009517,
-2.4051423223321127
],
[
-0.7760006393011156,
0.09707358206875098,
-0.8059262074029151
],
[
0.6917745402949935,
1.5263080470411299,
-0.7027109672987231
],
[
0.291668263758507,
0.5394537889337696,
0.9564950489665549
],
[
-1.3678989754922628,
-4.211816646732138,
-0.05864474683308425
],
[
0.9735848423137786,
1.7450842876300128,
0.41500227986737925
],
[
-1.5930757578168735,
-2.422223442858556,
3.2230370224115914
],
[
-0.47358805151915867,
-0.012246976951813338,
-2.6706390484634945
],
[
-1.6797042281790884,
-0.219736321849242,
-1.6062410997610932
],
[
-0.0027931686604450107,
-0.3690484716818426,
0.5874795340036767
],
[
-0.07712566063343908,
-0.25678314309359684,
0.07133438455751485
],
[
0.7481999122904455,
0.06829976456655133,
-0.10590338090498977
],
[
-0.36011416535520335,
0.06855084272813577,
-0.035568148665448475
],
[
-0.5413531366846157,
0.6410602207832498,
1.5738828054304708
]
] | null | [] | null | null | null | -50,080.476204 | null | 1.926831 | 4.798446 | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} | MD_8281391655852507181021651 | 2024-08-16T14:14:15 | 9456539915401478470755920643108504732793016246412836674756046612994214138218827088641247624609095440595886001586962940704377805086785078919402702297072577 | PO_9456539915401478470755920 | null | null | null | [
"md22_AT-AT_5277"
] | [
"DS_eqt5dbhsmm68_0"
] | 2023-12-02T04:20:42 | 10308008626873806156306213920691370602490647476514317316833552194471533622285748302950455601263050292622175713501635796675497865458746967213519371240831002 | CO_1030800862687380615630621 | MD22_AT_AT | [
"Stefan Chmiela",
"Valentin Vassilev-Galindo",
"Oliver T. Unke",
"Adil Kabylda",
"Huziel E. Sauceda",
"Alexandre Tkatchenko",
"Klaus-Robert Müller"
] | Dataset containing MD trajectories of AT-AT DNA base pairs from the MD22 benchmark set. {DESC} | [
"C",
"H",
"N",
"O"
] | 4 | 19,999 | 20,001 | 1,200,060 | 0 | 19,999 | 0 | 19,999 | 0 | 19,999 | -50,081.058815 | 0.225768 | 0 | 2023-12-01T23:24:59 | [
[
0,
0,
0
]
] | [
0
] | 2023 | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | CC0-1.0 | {'source-publication': 'https://doi.org/10.1126/sciadv.adf0873', 'source-data': 'http://sgdml.org/', 'other': None} | 10.60732/3e801453 | 10775358422582224270499042887942434282022649429522670162902419769876441891219243980389007507223712799641938009572539669549945113269428991556737039047300460 | DS_eqt5dbhsmm68_0 | MD22_AT_AT__Chmiela-Vassilev-Galindo-Unke-Kabylda-Sauceda-Tkatchenko-Müller__DS_eqt5dbhsmm68_0 |
C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | 4 | 60 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.10671,
-3.42767,
-4.79059
],
[
0.214783,
-3.27794,
-4.37513
],
[
0.813256,
-4.13477,
-3.57939
],
[
0.0216576,
-5.21533,
-3.19745
],
[
-1.24728,
-5.52388,
-3.6691
],
[
-1.88614,
-4.51033,
-4.48139
],
[
0.418985,
-6.32179,
-2.42174
],
[
-0.710097,
-7.1998,
-2.35194
],
[
-1.74925,
-6.74138,
-3.13882
],
[
-3.17658,
-4.55818,
-4.9667
],
[
0.725474,
-2.28176,
-4.4581
],
[
1.39888,
-6.5263,
-1.89686
],
[
-0.723858,
-8.12362,
-1.82032
],
[
-3.59935,
-5.45813,
-4.87351
],
[
-3.36066,
-4.04034,
-5.8237
],
[
-1.67512,
-0.984291,
-6.0764
],
[
-0.853872,
0.0883158,
-5.96686
],
[
-1.53567,
1.3093,
-6.30528
],
[
-2.82128,
1.26636,
-6.80371
],
[
-3.54975,
0.13705,
-7.10486
],
[
-2.9304,
-1.18528,
-6.6325
],
[
-3.4197,
-2.32987,
-6.67606
],
[
0.319696,
-0.0212033,
-5.63038
],
[
-4.81471,
-0.0827489,
-7.81666
],
[
-1.16561,
-1.84294,
-5.68294
],
[
-1.0441,
2.2423,
-6.2168
],
[
-3.27401,
2.21193,
-6.98284
],
[
-5.15163,
0.552151,
-8.6982
],
[
-5.70403,
-0.170275,
-7.08335
],
[
-4.75303,
-1.08755,
-8.23173
],
[
-3.55095,
5.29033,
-6.07013
],
[
-2.95923,
6.47323,
-5.75833
],
[
-3.31671,
7.66153,
-6.18598
],
[
-4.41659,
7.6251,
-6.92084
],
[
-5.30515,
6.53322,
-7.12589
],
[
-4.82947,
5.27445,
-6.59355
],
[
-4.97828,
8.63951,
-7.70684
],
[
-6.11642,
8.1382,
-8.32893
],
[
-6.37827,
6.93081,
-7.91018
],
[
-5.47452,
4.08396,
-6.62447
],
[
-2.00401,
6.34333,
-5.32683
],
[
-4.60129,
9.56355,
-7.74484
],
[
-6.81932,
8.66616,
-8.92774
],
[
-6.3665,
4.07215,
-7.12893
],
[
-5.02104,
3.34656,
-6.03631
],
[
-2.44316,
3.2601,
-4.31977
],
[
-1.18969,
3.42143,
-4.02274
],
[
-0.613784,
2.21505,
-3.42603
],
[
-1.39343,
1.11226,
-3.22059
],
[
-2.709,
1.01977,
-3.52715
],
[
-3.30583,
2.19715,
-4.0946
],
[
-4.47141,
2.3824,
-4.39065
],
[
-0.4884,
4.42742,
-4.12091
],
[
-3.6152,
-0.064723,
-3.27478
],
[
-2.94192,
4.05004,
-4.82787
],
[
0.253987,
2.39629,
-2.92341
],
[
-0.866322,
0.209084,
-2.82361
],
[
-4.218,
-0.393168,
-4.10872
],
[
-4.06391,
0.142363,
-2.34046
],
[
-3.02882,
-1.00823,
-3.11328
]
] | [
false,
false,
false
] | [
0,
0,
0
] | 0 | 3206757096791692976121555739183780286490698902255548343199108613918244522260698765013816501094126860242828884528030393308332636022557462218033659134654619 | 1 | FHI-aims | DFT-PBE+MBE | null | [
[
0.7079493510499149,
0.4010988808747711,
-0.10714316063550772
],
[
-2.211525934826354,
-0.4919354038794997,
1.0507816200776148
],
[
0.03500259402237693,
-1.7999051877811425,
1.370088862739243
],
[
2.125682354744739,
0.22430906660555955,
-0.7355419303618622
],
[
-1.618339684749359,
-0.35314165108902695,
0.5364356473022884
],
[
1.1134947871386527,
0.6088060003019885,
-0.4934748295679707
],
[
0.8405481079571488,
-1.1919057598117053,
1.549117565692842
],
[
-0.5594836685254537,
2.9982982175363766,
-2.6813933462308417
],
[
2.3965302112974545,
0.1579806342023292,
1.1542440355740402
],
[
1.5721092135809367,
-0.14873670817383972,
0.6552836468626443
],
[
-0.5374373581023921,
-0.8065072863951831,
-0.7503984723582056
],
[
-3.004690086451324,
0.977912579883058,
-1.7250153803448183
],
[
0.13520320498750357,
-0.5080755233513006,
0.40554326788354284
],
[
-0.44050991306378623,
-0.6349979190579468,
0.0768784852412057
],
[
0.004664199651443906,
0.49692227582806797,
0.05822021225589745
],
[
0.9133694476374149,
-1.812285639444762,
0.562206934250411
],
[
-0.3932226586833063,
1.675289762402008,
-0.7691447744744319
],
[
0.9700203129731498,
-0.1531043407187075,
-0.012729749520538644
],
[
-0.364109300247565,
-0.9859349391046676,
-0.6332590184915331
],
[
1.8561094028467016,
-1.4476932630797446,
0.8680626318820752
],
[
-0.14346189857537156,
0.9475750527942028,
-0.15470404251160033
],
[
0.012441985327054306,
1.297657799994082,
-0.3846612836502122
],
[
-0.15094003829302888,
0.5637593691700522,
0.15001291375163417
],
[
-2.4536277269033655,
0.3703667404404206,
-0.10380932832763011
],
[
-1.360015381403135,
0.16688718750247203,
-0.4771135531662769
],
[
-0.639702924331161,
-1.6443191193962043,
-0.17172792242089524
],
[
-0.1371784399201756,
0.9825742210523717,
-0.34326981283605695
],
[
0.7037083416884368,
-0.07857792447306995,
1.1789659112077682
],
[
0.9822099625796067,
0.3045977049775079,
-0.8849182590682357
],
[
-0.009511482549556118,
-0.3675255243528537,
-0.10712581499394748
],
[
-1.3412300515933981,
-0.004293592673867877,
0.867394824682006
],
[
-0.6557953432886712,
-1.3410999592816963,
-1.601020061651462
],
[
0.3161867617449414,
1.2273298962880999,
0.012537733268466817
],
[
-1.666460830847847,
-0.07068825940939602,
-1.1240279279761067
],
[
0.5774450803610794,
-0.09334990646680702,
0.4010104181028138
],
[
0.6391999007259143,
0.7270729208700765,
-0.19652741980060548
],
[
0.18370118514888803,
-0.520178444749956,
0.21851171955508925
],
[
0.6882143473647548,
-0.3321052906458102,
1.8595611855171887
],
[
0.07227668653527475,
-1.693944999900043,
-0.3659748239973685
],
[
0.5660750123183439,
0.7373415406737368,
-0.10757636803347466
],
[
1.1181043913832858,
0.12322864133639377,
0.9564516848626543
],
[
0.2045688592279315,
0.6724688412384494,
-0.19500143698434363
],
[
-0.13309701046105177,
0.8178209811028478,
-0.5240248407659387
],
[
0.4031062052443295,
-0.5169998559340425,
0.5459497316980786
],
[
-1.0204831206822702,
0.21790418845944193,
-0.38799121318873875
],
[
-2.8736047367702215,
1.267697540609162,
-1.3249424941683352
],
[
3.954142804944423,
-0.7179491134093916,
2.1791459584437805
],
[
-0.9949026357913103,
1.205981747937838,
-0.5102740834190606
],
[
1.0780316229687474,
-1.285589569878547,
0.8142130876583185
],
[
0.39941808820758407,
1.6974835107783315,
-0.7766988013739152
],
[
1.072589427929223,
0.32664921909303757,
0.4942683926693516
],
[
-1.7634446492215237,
-0.30479674621441166,
-0.5037304401404611
],
[
-0.405338589313132,
-0.06760116885271279,
-0.382235929319052
],
[
1.652493252981466,
-3.1119208425767115,
0.045745660486813805
],
[
0.4218264888982156,
-0.10894537279361638,
-0.00865781680016904
],
[
-0.030970643005803676,
-0.37405182198989306,
-0.29440627327879054
],
[
-0.2895243424616617,
0.7536637893819201,
-0.11678820462507766
],
[
-0.908482313127818,
0.5820460117849323,
-0.18846126283405618
],
[
-1.537435276102022,
-0.017442733788870717,
0.9108239747384501
],
[
-0.07187643585627228,
0.4548894499172229,
0.2223186542365223
]
] | null | [] | null | null | null | -50,081.368007 | null | 1.57768 | 4.571583 | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} | MD_8281391655852507181021651 | 2024-08-16T14:29:50 | 11026272906665394964747689166538774780002870936003648766339719453440599899685398428791823257101934132809460786375312219343480853027944092074181901800508473 | PO_1102627290666539496474768 | null | null | null | [
"md22_AT-AT_7604"
] | [
"DS_eqt5dbhsmm68_0"
] | 2023-12-02T04:20:42 | 10309643265552779357814562879006823148494991734429048569373874869356951440827216465814144905045327474582333719801054713787430367513284918246804974321515272 | CO_1030964326555277935781456 | MD22_AT_AT | [
"Stefan Chmiela",
"Valentin Vassilev-Galindo",
"Oliver T. Unke",
"Adil Kabylda",
"Huziel E. Sauceda",
"Alexandre Tkatchenko",
"Klaus-Robert Müller"
] | Dataset containing MD trajectories of AT-AT DNA base pairs from the MD22 benchmark set. {DESC} | [
"C",
"H",
"N",
"O"
] | 4 | 19,999 | 20,001 | 1,200,060 | 0 | 19,999 | 0 | 19,999 | 0 | 19,999 | -50,081.058815 | 0.225768 | 0 | 2023-12-01T23:24:59 | [
[
0,
0,
0
]
] | [
0
] | 2023 | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | CC0-1.0 | {'source-publication': 'https://doi.org/10.1126/sciadv.adf0873', 'source-data': 'http://sgdml.org/', 'other': None} | 10.60732/3e801453 | 10775358422582224270499042887942434282022649429522670162902419769876441891219243980389007507223712799641938009572539669549945113269428991556737039047300460 | DS_eqt5dbhsmm68_0 | MD22_AT_AT__Chmiela-Vassilev-Galindo-Unke-Kabylda-Sauceda-Tkatchenko-Müller__DS_eqt5dbhsmm68_0 |
C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | 4 | 60 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.0529,
0.13468,
-4.80656
],
[
-1.22342,
-0.788471,
-5.80276
],
[
-1.38657,
-0.461102,
-7.09269
],
[
-1.33935,
0.882961,
-7.2749
],
[
-1.17576,
1.91017,
-6.36605
],
[
-1.0757,
1.47032,
-5.02093
],
[
-1.30494,
1.56365,
-8.51684
],
[
-1.18324,
2.90671,
-8.20777
],
[
-1.03598,
3.15145,
-6.88977
],
[
-0.899889,
2.30226,
-4.02484
],
[
-1.12709,
-1.79464,
-5.44188
],
[
-1.75297,
1.15154,
-9.26084
],
[
-0.983301,
3.56402,
-9.03587
],
[
-0.512107,
3.22861,
-4.21592
],
[
-0.809249,
1.98809,
-3.05687
],
[
-0.667278,
-1.52655,
-2.64551
],
[
-1.32849,
-2.72721,
-2.67503
],
[
-1.06689,
-3.58562,
-1.65818
],
[
-0.38061,
-3.24173,
-0.540611
],
[
0.270285,
-1.95449,
-0.446106
],
[
0.238373,
-1.06197,
-1.69658
],
[
0.674436,
0.0949864,
-1.8448
],
[
-2.19076,
-3.13459,
-3.50761
],
[
1.04533,
-1.43754,
0.717038
],
[
-0.81438,
-0.848152,
-3.45281
],
[
-1.64981,
-4.41525,
-1.63287
],
[
-0.22903,
-3.9604,
0.224347
],
[
2.01169,
-1.91652,
0.487406
],
[
0.657615,
-1.68323,
1.70947
],
[
1.27041,
-0.404286,
0.700629
],
[
-5.11665,
2.14311,
-7.36212
],
[
-4.65182,
1.29039,
-8.32195
],
[
-4.09533,
1.55697,
-9.46854
],
[
-4.13098,
2.86587,
-9.72741
],
[
-4.77192,
3.89246,
-9.01008
],
[
-5.01861,
3.48717,
-7.58297
],
[
-3.60223,
3.456,
-10.8509
],
[
-3.93415,
4.84102,
-10.7626
],
[
-4.65877,
5.08739,
-9.66853
],
[
-5.19366,
4.33527,
-6.53268
],
[
-4.75113,
0.247839,
-8.09497
],
[
-3.28766,
2.95723,
-11.6668
],
[
-3.83078,
5.61014,
-11.5229
],
[
-4.99433,
5.33969,
-6.70838
],
[
-5.30415,
3.97946,
-5.51086
],
[
-4.84914,
0.905477,
-4.80677
],
[
-4.30113,
-0.350376,
-4.93396
],
[
-3.74676,
-0.875121,
-3.7434
],
[
-3.27578,
0.0481568,
-2.76788
],
[
-3.6433,
1.35877,
-2.69522
],
[
-4.56203,
1.78007,
-3.71938
],
[
-5.16971,
2.85642,
-3.58906
],
[
-4.19083,
-0.948445,
-5.97763
],
[
-3.2881,
2.15391,
-1.48155
],
[
-5.2089,
1.33828,
-5.67818
],
[
-3.10186,
-1.66906,
-3.8522
],
[
-2.62485,
-0.362149,
-1.98073
],
[
-3.50552,
3.25203,
-1.59658
],
[
-2.31695,
1.99491,
-1.155
],
[
-4.08931,
1.89899,
-0.6606
]
] | [
false,
false,
false
] | [
0,
0,
0
] | 0 | 11799869013582556193439187975084673051127754428819011741996895914413781129862854641157322698282194514010098172213778575708973840997219659341377357516331641 | 1 | FHI-aims | DFT-PBE+MBE | null | [
[
-0.2838965490574427,
-0.6313986984341975,
0.21762058721993202
],
[
0.22911034018943321,
2.7708795110401057,
-0.4403104381858435
],
[
0.2103943929459372,
0.13089845039329168,
0.3312787708254649
],
[
0.1941588724455551,
-0.3661049163090703,
-1.6306637630779075
],
[
0.1540722275177687,
-0.842694631100228,
1.9631276748629756
],
[
0.3634159082261946,
-1.6354988606628236,
-1.425230657259237
],
[
0.8415107910637419,
0.458254504379909,
3.6699041131072043
],
[
0.6023447488208,
-0.5540674919482697,
0.524415117701044
],
[
-0.34447620220657144,
0.1983682260111857,
-2.0309751518258436
],
[
0.530264935317234,
1.8488502518537422,
1.9973939897652244
],
[
-0.25602513855741443,
-0.7782468998831664,
-0.372660267895723
],
[
-1.1543264273714513,
-0.8878279904399655,
-2.62354563162745
],
[
-0.2550286314497788,
0.6969825691734548,
-0.012762142506152388
],
[
-0.4345300031358944,
-0.2595714549744049,
-0.08562068858756529
],
[
0.153070083076626,
-0.24871264971665738,
-0.4737181438308605
],
[
-0.0033599982081712245,
-0.9618201609255477,
-0.764396405097317
],
[
-1.2227376376850272,
-0.7554460540522344,
-1.1859215134734233
],
[
0.309869045447664,
-0.6378382678634357,
1.13084042869889
],
[
2.3235874521262665,
4.2360441715813995,
-0.015959117702119722
],
[
-1.5280989845322244,
-0.9965027712252422,
-1.6624366420058723
],
[
-1.2710539222510682,
0.27640236462134216,
1.6317999026001033
],
[
0.2781933021124367,
-1.2733088556538987,
0.5692579375446475
],
[
1.171407547897895,
1.2979223210278756,
0.27167697821929454
],
[
0.5917639074690553,
-1.85308692480483,
-0.4536362273144957
],
[
-0.07263227218725961,
0.3025188298365135,
-0.25895221557070447
],
[
0.013395215058997146,
-0.06817921235770769,
-0.2610549409688442
],
[
-0.2638766432096558,
-0.7180054867444624,
0.7701638309160959
],
[
0.40655278422234864,
0.024041059202488883,
0.9844692323928276
],
[
0.05193068262615541,
-0.36982599006478023,
-0.05266613782830948
],
[
-0.17815448261896316,
1.4196930611911314,
-0.4088922776277857
],
[
0.7035999314286853,
0.5246492838621072,
-0.655921099189983
],
[
-1.0439561101236614,
-0.040967369878007434,
1.486040140159039
],
[
0.6284152480858367,
0.3051020295058718,
-0.9288330870883664
],
[
-0.3971085160338384,
0.32601220040673784,
-0.8176561975080255
],
[
0.7468946527630376,
-0.8103320003592153,
2.334202984761132
],
[
-0.5781822701273895,
-0.0027562441259736557,
-1.0712061130147943
],
[
-0.4270670408546023,
1.9198242807078432,
0.1801470631931954
],
[
-1.2703080596639778,
-1.1257711649529105,
0.8981226287059664
],
[
0.8296246901845893,
0.35823953514358076,
-0.25850643258260636
],
[
0.11332688185173231,
0.13883451504813926,
0.585233273421626
],
[
-0.07604589444631431,
-0.6665756595183587,
0.45856238951760314
],
[
0.21209513310091846,
-0.11264476449737597,
-0.23073432588051043
],
[
0.44148994181193957,
-0.38521981330845184,
-0.22963114307727936
],
[
-0.30059910095683423,
-1.0098198875331141,
0.3221597334162091
],
[
0.2638449874138084,
0.47175808633455363,
-1.9985561477497604
],
[
0.4638528101934755,
0.4452019091058304,
1.3780331665738312
],
[
1.0480626907630477,
0.05735162925476857,
0.9339413785278563
],
[
0.6176219226249791,
2.2038331427943882,
1.1111314434760704
],
[
-0.6455353963057909,
-0.7961649476148915,
-0.28001416083522257
],
[
0.3257658922965825,
-1.659288408062689,
-0.3513572182135175
],
[
-1.2174472170091546,
0.6416369633651275,
0.2193868071718032
],
[
0.03227815746661437,
0.33307231016279343,
-0.9943605844925528
],
[
-0.6102023244475876,
-0.71490928972596,
-1.099483845168371
],
[
-4.252253673619441,
1.3172800570091003,
0.3310112143043983
],
[
-0.0023505425791108753,
0.14672071098350112,
-0.18436292137441107
],
[
-0.4100362226886833,
-0.554319003750893,
-0.30580019157867133
],
[
-0.34846396520127,
-0.11624832153151529,
-0.3590933743493834
],
[
0.48852264890252295,
-0.7578701074602776,
-0.31704407007905616
],
[
1.9586871906235548,
-0.4211881692887989,
0.8804344107249144
],
[
1.548614542087595,
0.16184914591130112,
-0.9383818627672772
]
] | null | [] | null | null | null | -50,081.711378 | null | 1.521721 | 4.831499 | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} | MD_8281391655852507181021651 | 2024-08-16T15:36:12 | 7989301189543336311242156736137927762548192302401985327499959500559998681817305471084034314964670913867396230961250933083757325135450698256577276322607922 | PO_7989301189543336311242156 | null | null | null | [
"md22_AT-AT_74"
] | [
"DS_eqt5dbhsmm68_0"
] | 2023-12-02T04:20:42 | 10311679585018075724952350581083362891137261076943847364624191623921101733461080556112510815069053070842811194536513134920506905792326562993413208521400303 | CO_1031167958501807572495235 | MD22_AT_AT | [
"Stefan Chmiela",
"Valentin Vassilev-Galindo",
"Oliver T. Unke",
"Adil Kabylda",
"Huziel E. Sauceda",
"Alexandre Tkatchenko",
"Klaus-Robert Müller"
] | Dataset containing MD trajectories of AT-AT DNA base pairs from the MD22 benchmark set. {DESC} | [
"C",
"H",
"N",
"O"
] | 4 | 19,999 | 20,001 | 1,200,060 | 0 | 19,999 | 0 | 19,999 | 0 | 19,999 | -50,081.058815 | 0.225768 | 0 | 2023-12-01T23:24:59 | [
[
0,
0,
0
]
] | [
0
] | 2023 | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | CC0-1.0 | {'source-publication': 'https://doi.org/10.1126/sciadv.adf0873', 'source-data': 'http://sgdml.org/', 'other': None} | 10.60732/3e801453 | 10775358422582224270499042887942434282022649429522670162902419769876441891219243980389007507223712799641938009572539669549945113269428991556737039047300460 | DS_eqt5dbhsmm68_0 | MD22_AT_AT__Chmiela-Vassilev-Galindo-Unke-Kabylda-Sauceda-Tkatchenko-Müller__DS_eqt5dbhsmm68_0 |
C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | 4 | 60 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-7.07184,
-1.7916,
-7.44104
],
[
-7.67384,
-1.20582,
-6.35168
],
[
-8.76237,
-0.434112,
-6.31811
],
[
-9.25128,
-0.173081,
-7.52269
],
[
-8.79677,
-0.744857,
-8.73788
],
[
-7.55636,
-1.53788,
-8.6767
],
[
-10.4207,
0.559097,
-7.87921
],
[
-10.4572,
0.465902,
-9.2565
],
[
-9.56993,
-0.332608,
-9.80804
],
[
-6.81933,
-1.91715,
-9.7625
],
[
-7.22482,
-1.45159,
-5.33647
],
[
-11.1465,
0.724752,
-7.18632
],
[
-11.2728,
0.721563,
-9.94515
],
[
-7.39329,
-1.79079,
-10.5358
],
[
-6.08276,
-2.64546,
-9.59092
],
[
-4.06965,
-1.40761,
-7.58349
],
[
-3.53624,
-0.47062,
-6.70936
],
[
-2.20329,
-0.239741,
-6.88908
],
[
-1.56668,
-0.464865,
-8.09204
],
[
-2.14864,
-1.15979,
-9.10132
],
[
-3.33566,
-1.88246,
-8.66872
],
[
-3.79533,
-2.91086,
-9.24021
],
[
-4.12893,
-0.0460037,
-5.66789
],
[
-1.57947,
-1.30212,
-10.5074
],
[
-5.11145,
-1.70205,
-7.52409
],
[
-1.7865,
0.424588,
-6.14746
],
[
-0.528192,
-0.093338,
-8.1381
],
[
-0.618629,
-0.88804,
-10.5961
],
[
-2.19187,
-0.86706,
-11.3029
],
[
-1.52029,
-2.32063,
-10.9882
],
[
1.76667,
2.6454,
-2.72636
],
[
2.10071,
2.77316,
-4.01106
],
[
3.29601,
3.27534,
-4.5277
],
[
4.0457,
3.79606,
-3.5634
],
[
3.70674,
3.85517,
-2.20577
],
[
2.4933,
3.17956,
-1.79233
],
[
5.35337,
4.29201,
-3.64083
],
[
5.62596,
4.69223,
-2.33356
],
[
4.68372,
4.47949,
-1.51066
],
[
2.14722,
3.13991,
-0.482801
],
[
1.41342,
2.34883,
-4.70891
],
[
5.81355,
4.75253,
-4.41894
],
[
6.48887,
5.31875,
-2.09296
],
[
2.76036,
3.50966,
0.306642
],
[
1.10758,
3.07773,
-0.4482
],
[
-1.04954,
1.845,
-2.61025
],
[
-1.89549,
1.50899,
-3.61931
],
[
-3.16013,
1.0663,
-3.31461
],
[
-3.60006,
1.15438,
-2.03113
],
[
-2.87092,
1.65119,
-1.022
],
[
-1.51142,
2.05048,
-1.31222
],
[
-0.705991,
2.49154,
-0.435526
],
[
-1.42141,
1.60178,
-4.76473
],
[
-3.46964,
1.79359,
0.31264
],
[
-0.0728468,
1.7265,
-2.81172
],
[
-3.68517,
0.638106,
-4.19321
],
[
-4.59808,
0.767984,
-1.89656
],
[
-2.84323,
1.17852,
1.00895
],
[
-4.45973,
1.25288,
0.33828
],
[
-3.70552,
2.8321,
0.616666
]
] | [
false,
false,
false
] | [
0,
0,
0
] | 0 | 4636969662362781610676045431056989514011749882998076628817935519797770527077966286072658610788275909283850937488969928215071442331015383550066685736229396 | 1 | FHI-aims | DFT-PBE+MBE | null | [
[
-0.062134256273964995,
0.8498280261918757,
0.706791529475769
],
[
0.4112729669319282,
-0.9134952035387266,
0.45648091253037465
],
[
0.3669153914109724,
0.26510341370900364,
0.5478707615008749
],
[
-0.9139288445777326,
-0.8831013031148007,
-1.226904928069874
],
[
1.5860204181122468,
-0.2338170800268036,
0.06491736446230507
],
[
-0.7423110669807448,
1.0434617593391946,
0.9032265837350661
],
[
1.8765772598877817,
-0.7468339430175767,
0.18059935079687858
],
[
-1.669097368365003,
-0.945107635282259,
-1.1601068624214004
],
[
0.9713776094252384,
0.16568253269611355,
0.6192437401108613
],
[
0.3064905481127688,
-0.3360228037921898,
2.8595374214648683
],
[
-0.35861463464232085,
0.23902120613591382,
-1.2955156132613925
],
[
-0.04505920672206741,
0.4377042555414178,
-0.39127951318752074
],
[
-0.11685932175547464,
0.7124592178555765,
0.8790684414520457
],
[
-0.44184986387431446,
-0.35167160796679686,
-2.5369648617795257
],
[
-0.7187340036899924,
0.7439068660042868,
-0.703647631942976
],
[
-0.4334276876147413,
1.022898501269533,
0.3600473846351964
],
[
-0.9666595949208538,
-0.8154056005155847,
2.215407022125457
],
[
0.8543899299222181,
1.3736794105422119,
0.4735620330568183
],
[
0.7987667938489272,
0.3684825701259399,
0.17778848958204213
],
[
0.12533180037557254,
-0.533248385665595,
-0.41159906499326065
],
[
-1.7571178264624274,
-1.950369955495421,
-1.6483302990070094
],
[
0.5820546846057125,
1.321412656110827,
0.24792949400021266
],
[
0.1637961941764377,
-0.4719879160852268,
-1.570474386863884
],
[
-1.3189365657781031,
-1.616587774951775,
-0.2850825572991239
],
[
1.1838703913589252,
0.3116365663226522,
0.3055274313651366
],
[
-0.4685881703394203,
-0.645101755266785,
-0.8039531406754381
],
[
-0.48635444370749337,
0.08216587042980503,
-0.08940377301185305
],
[
1.5226784715446502,
0.7996080574645986,
0.07110802393515377
],
[
-0.44246129773931286,
0.7635421322504753,
0.31616594697506917
],
[
0.022885752746369274,
0.19965744082015033,
1.2549961945766783
],
[
-1.8102084988679237,
-0.7583687946551344,
-1.3060964546131373
],
[
2.7295795384851806,
0.6135847245518338,
-0.3493668058444803
],
[
-2.1482663800561683,
-0.6812197174055891,
0.08968780789240192
],
[
0.2820115114608839,
-0.4170152415704448,
-0.15742340546720654
],
[
-1.1503325934022064,
-0.9906876448921726,
-0.4570099545979619
],
[
3.4732609111491843,
2.2242879906042985,
1.5002071929033627
],
[
-0.4631503117102859,
0.3541966997369284,
0.6474260712358568
],
[
1.7432499860350177,
1.4299226533012814,
-1.470546145835357
],
[
-0.8645978399804176,
-0.40124458426387705,
2.730329737482661
],
[
-0.4472270127579881,
0.12024519098803296,
0.5259632162102952
],
[
-0.4680331098094927,
-0.210161094066952,
-0.7143108650921318
],
[
-0.1564108536411277,
-0.38661310196677784,
-0.26360431663716005
],
[
0.11104636362760012,
-0.3479180111331615,
-0.17791077635504182
],
[
-1.2245892849215825,
-0.42456102929018696,
-1.8309582225843577
],
[
0.4011357403630866,
-0.3723606219377699,
1.01754303443781
],
[
-2.309251279376731,
-0.432015318750699,
1.389485626413978
],
[
0.835890803198225,
-0.11759651152178471,
-1.3391789294789
],
[
0.08576292284835924,
-0.2501900647365506,
-1.8280441548022377
],
[
-0.7151868199909238,
-0.6386448401959867,
-0.9699335847653487
],
[
0.0860087973174756,
0.6934353854743862,
-0.40552592224198253
],
[
2.3113240835431794,
0.580628005587383,
1.8485640487679984
],
[
-1.3026663539946006,
-0.4995371312932737,
-0.9944950132146446
],
[
-0.5064927335589289,
-0.7083309551642399,
-0.8811542548496641
],
[
-0.8368578227152083,
-1.326468910625636,
1.0589253987901461
],
[
1.2275337075764328,
0.8743200720749307,
0.1643959197333829
],
[
0.6996841528464618,
0.6710725170928503,
1.3009101077866265
],
[
-0.41509030899829746,
-0.034959793651827054,
0.21142125492630323
],
[
-0.24931584440191465,
1.0674334359754425,
0.16128194343228136
],
[
0.6078866812992959,
0.4386886206999613,
-0.19949005537909403
],
[
0.6430159418691664,
-0.3274241356297412,
0.1819015748370134
]
] | null | [] | null | null | null | -50,081.953616 | null | 1.565848 | 4.388806 | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} | MD_8281391655852507181021651 | 2024-08-16T15:00:53 | 11446185242976596252331429913233161262073786447859135141573056739431694570206420069536402906748054373360592955892444553242794657216387643802849778271794638 | PO_1144618524297659625233142 | null | null | null | [
"md22_AT-AT_18262"
] | [
"DS_eqt5dbhsmm68_0"
] | 2023-12-02T04:20:44 | 10330454515287097270299357971802944112366329861876909871147663056912788406079468311186490052355687014063742522975912254083277381423466306743884427214126167 | CO_1033045451528709727029935 | MD22_AT_AT | [
"Stefan Chmiela",
"Valentin Vassilev-Galindo",
"Oliver T. Unke",
"Adil Kabylda",
"Huziel E. Sauceda",
"Alexandre Tkatchenko",
"Klaus-Robert Müller"
] | Dataset containing MD trajectories of AT-AT DNA base pairs from the MD22 benchmark set. {DESC} | [
"C",
"H",
"N",
"O"
] | 4 | 19,999 | 20,001 | 1,200,060 | 0 | 19,999 | 0 | 19,999 | 0 | 19,999 | -50,081.058815 | 0.225768 | 0 | 2023-12-01T23:24:59 | [
[
0,
0,
0
]
] | [
0
] | 2023 | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | CC0-1.0 | {'source-publication': 'https://doi.org/10.1126/sciadv.adf0873', 'source-data': 'http://sgdml.org/', 'other': None} | 10.60732/3e801453 | 10775358422582224270499042887942434282022649429522670162902419769876441891219243980389007507223712799641938009572539669549945113269428991556737039047300460 | DS_eqt5dbhsmm68_0 | MD22_AT_AT__Chmiela-Vassilev-Galindo-Unke-Kabylda-Sauceda-Tkatchenko-Müller__DS_eqt5dbhsmm68_0 |
C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | 4 | 60 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-3.47877,
-3.63619,
-5.92475
],
[
-2.77421,
-4.61612,
-5.5333
],
[
-3.0528,
-5.94664,
-5.2535
],
[
-4.36623,
-6.18587,
-5.33259
],
[
-5.24136,
-5.19347,
-5.63616
],
[
-4.8172,
-3.88763,
-5.88915
],
[
-5.16545,
-7.33884,
-5.41938
],
[
-6.44622,
-6.93071,
-5.7159
],
[
-6.52305,
-5.69921,
-5.95207
],
[
-5.63358,
-2.93725,
-6.34995
],
[
-1.7432,
-4.39961,
-5.18764
],
[
-4.83835,
-8.30431,
-5.15645
],
[
-7.16708,
-7.64155,
-5.97785
],
[
-6.64073,
-2.92372,
-6.30839
],
[
-5.16761,
-2.15845,
-6.75516
],
[
-2.47882,
-0.781071,
-6.76871
],
[
-1.17584,
-0.280118,
-6.46912
],
[
-0.946178,
0.971981,
-6.99083
],
[
-1.98674,
1.83104,
-7.31491
],
[
-3.23173,
1.36416,
-7.58255
],
[
-3.50807,
-0.0400143,
-7.29979
],
[
-4.62415,
-0.536444,
-7.51995
],
[
-0.384559,
-1.03165,
-5.90573
],
[
-4.1684,
2.38962,
-8.27386
],
[
-2.69187,
-1.72776,
-6.46985
],
[
-0.119135,
1.33286,
-6.38298
],
[
-1.60147,
2.84217,
-7.63363
],
[
-4.38438,
1.97513,
-9.33191
],
[
-3.86147,
3.40406,
-8.41522
],
[
-5.1707,
2.55091,
-7.71986
],
[
-1.44945,
4.91595,
-4.90571
],
[
-0.497081,
5.11074,
-5.88944
],
[
-0.445551,
5.97981,
-6.83245
],
[
-1.5711,
6.81156,
-6.59395
],
[
-2.56325,
6.78311,
-5.66618
],
[
-2.50481,
5.63169,
-4.80422
],
[
-1.91511,
7.91968,
-7.33396
],
[
-2.99084,
8.50669,
-6.74204
],
[
-3.42107,
7.85012,
-5.67027
],
[
-3.3744,
5.46704,
-3.76995
],
[
0.314033,
4.35316,
-5.88493
],
[
-1.41471,
8.35582,
-8.12821
],
[
-3.39646,
9.42488,
-7.16212
],
[
-4.24919,
6.06317,
-3.84274
],
[
-3.02612,
4.83988,
-3.00353
],
[
-0.661677,
2.90482,
-3.06614
],
[
-0.112852,
1.84357,
-3.73309
],
[
0.14447,
0.656925,
-2.99202
],
[
-0.281086,
0.623379,
-1.69175
],
[
-0.8679,
1.6632,
-1.03552
],
[
-1.37704,
2.62457,
-1.88186
],
[
-2.36694,
3.36796,
-1.60347
],
[
0.328536,
1.97797,
-4.84854
],
[
-1.49564,
1.41832,
0.276915
],
[
-0.94214,
3.72236,
-3.6409
],
[
0.354789,
-0.23028,
-3.51829
],
[
-0.053583,
-0.289206,
-1.0514
],
[
-1.371,
2.20884,
1.00964
],
[
-1.1413,
0.439676,
0.755987
],
[
-2.6524,
1.44662,
0.0319652
]
] | [
false,
false,
false
] | [
0,
0,
0
] | 0 | 4587146787503536686580926897325910728877466890359869138000783889578706349054783723946972912458063931821816441815455131568902591615520295454299520972557784 | 1 | FHI-aims | DFT-PBE+MBE | null | [
[
-2.3538295781865406,
2.0639492164318547,
-0.11706877037731449
],
[
3.6113018630959424,
-3.829080729295112,
2.3909709331773987
],
[
0.2406347844420549,
0.5538289893768163,
0.27012237509445824
],
[
0.15630287702241522,
-0.6530547319221538,
-0.7176629103236477
],
[
-2.7458714323206337,
1.0757463346931864,
-0.6870088252763183
],
[
-0.4484065163840842,
-0.031022159561237585,
-1.4024991939945461
],
[
2.079616667171139,
-1.7063167787428823,
1.3066124874495546
],
[
1.4634344327956599,
-1.926393942448783,
-0.18612567219797022
],
[
-0.19592118962807517,
3.611219471298532,
0.4269191692603012
],
[
-0.22385417715564235,
-0.22856655432651982,
0.516665952334008
],
[
-0.08271399270310853,
0.062108237811624646,
-0.85599006535615
],
[
-0.5394321068818194,
1.3257924306047868,
-0.422734966874933
],
[
-1.2678970154871048,
-1.132965269790019,
-0.051217776758029666
],
[
-0.014155344436270645,
-0.5416436761807497,
0.04950576193603424
],
[
0.3257004124996926,
1.5094697654965294,
-0.5775101265169305
],
[
0.9890658274062905,
1.3297906009844216,
0.08805341481638858
],
[
-1.7525906140152054,
-2.0418638783152825,
-0.9190414724276125
],
[
1.7757557183189023,
0.3876989391284487,
2.3550828007892677
],
[
1.2982735702694703,
0.13332163651925683,
-1.1575483802912652
],
[
0.3417897959699297,
2.3702862556168154,
-0.3117566848904569
],
[
-1.1889396551049047,
0.4552927360834984,
-0.42562041434847847
],
[
0.019019365878488487,
-0.2379522809747642,
0.046831064007445654
],
[
0.39941852184862303,
0.8027562914077817,
0.24691260576374374
],
[
-2.3577323475375938,
-2.3932779035049103,
-0.21945488881492714
],
[
-0.13109402250188334,
-0.7396224925389081,
0.20730036413262987
],
[
-1.1894513515309317,
0.1111027369626709,
-1.2152616661725648
],
[
-0.685313288813805,
-0.8298718655768227,
0.6054669643016428
],
[
-0.08323002553952559,
0.554015455023589,
1.4214970079133962
],
[
1.2591938398342557,
0.6041096678495542,
0.13614247147799044
],
[
1.1319201948860145,
-0.7683728934250014,
-0.7842615010941787
],
[
3.104761429022723,
-2.3409417665072842,
-0.4837742795254081
],
[
0.39664842289145313,
-2.681506092900983,
1.7606259824679853
],
[
-2.5172558765567064,
2.626967059425207,
-0.21652390903228602
],
[
1.8053430464102769,
0.4243255622060068,
-2.7673540093929874
],
[
-0.8182242672691233,
-1.8010456637137282,
2.1371001233017655
],
[
-1.8490757451940254,
2.8499019175781566,
1.1237287156591926
],
[
0.8412636156715085,
1.0497322087632204,
-1.2006219446957245
],
[
-0.39301147549731036,
0.44514119936036955,
0.16967376481912413
],
[
0.03350050482736429,
0.029602158614908756,
-1.0951300891367515
],
[
-0.3440269500901613,
0.3605560455739504,
-0.7646479168999404
],
[
-0.3511187156420643,
0.28435057122528196,
0.24597637476052994
],
[
-0.18649470072216426,
-0.6062518545822435,
0.6544684017093132
],
[
-0.10010560021348044,
-0.018728306013107703,
0.20812428210674114
],
[
1.4941188727157195,
-1.1521582221764215,
0.8100978341981522
],
[
-1.0855422857643302,
0.4114256085776583,
-0.3366086528358868
],
[
-0.4658128676897823,
-2.1794191522983546,
1.2597749188265237
],
[
1.3594733301043775,
-0.07045799601768386,
0.8497152795217341
],
[
-0.8876285155620228,
-0.07589151823642819,
-0.17204231217417454
],
[
1.2560412694806826,
-1.4970416133186195,
1.3747028033942659
],
[
0.4010537822067144,
-2.5339207016857044,
0.2777228015851153
],
[
-2.047019870269063,
4.846805892969304,
-0.6821954097433525
],
[
1.0829144210679544,
-0.7663217713105034,
-0.3766363225823684
],
[
0.6510513103219464,
0.011168424959597785,
-2.1300881477010396
],
[
-1.9689384647856552,
-0.89254166853396,
0.4229435482146949
],
[
-0.307386016858316,
0.29092673758180687,
-0.5893962273960829
],
[
-0.1710002727574433,
1.2839417339303243,
0.3947820318595716
],
[
-0.17936824388714076,
0.7607017834449865,
-1.2100709829356637
],
[
0.25480443903261274,
0.40498820735361524,
0.14593278521562736
],
[
-0.667325858515839,
1.0993364072151088,
-0.6848796477747991
],
[
1.8273850204229487,
-0.4541392509197426,
0.8572953248835579
]
] | null | [] | null | null | null | -50,081.027735 | null | 1.923148 | 5.781012 | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} | MD_8281391655852507181021651 | 2024-08-16T15:06:38 | 8577462998605288726989012641879177337774077241370458181720328679931913607126069074489290337000965763899862369110748635470331285210295722048136463355332991 | PO_8577462998605288726989012 | null | null | null | [
"md22_AT-AT_10746"
] | [
"DS_eqt5dbhsmm68_0"
] | 2023-12-02T04:20:44 | 10330942687520024789155513158031889536198228859965520623287555350939869557484094947807788738240093483962235179147092334494975781221475588114628853025231891 | CO_1033094268752002478915551 | MD22_AT_AT | [
"Stefan Chmiela",
"Valentin Vassilev-Galindo",
"Oliver T. Unke",
"Adil Kabylda",
"Huziel E. Sauceda",
"Alexandre Tkatchenko",
"Klaus-Robert Müller"
] | Dataset containing MD trajectories of AT-AT DNA base pairs from the MD22 benchmark set. {DESC} | [
"C",
"H",
"N",
"O"
] | 4 | 19,999 | 20,001 | 1,200,060 | 0 | 19,999 | 0 | 19,999 | 0 | 19,999 | -50,081.058815 | 0.225768 | 0 | 2023-12-01T23:24:59 | [
[
0,
0,
0
]
] | [
0
] | 2023 | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | CC0-1.0 | {'source-publication': 'https://doi.org/10.1126/sciadv.adf0873', 'source-data': 'http://sgdml.org/', 'other': None} | 10.60732/3e801453 | 10775358422582224270499042887942434282022649429522670162902419769876441891219243980389007507223712799641938009572539669549945113269428991556737039047300460 | DS_eqt5dbhsmm68_0 | MD22_AT_AT__Chmiela-Vassilev-Galindo-Unke-Kabylda-Sauceda-Tkatchenko-Müller__DS_eqt5dbhsmm68_0 |
C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | 4 | 60 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-6.91561,
0.355487,
-7.82269
],
[
-7.49552,
0.764495,
-6.66635
],
[
-8.68408,
1.43663,
-6.61857
],
[
-9.07267,
1.88348,
-7.81713
],
[
-8.49451,
1.58738,
-9.10058
],
[
-7.43243,
0.777577,
-9.04825
],
[
-10.091,
2.79568,
-8.19819
],
[
-10.0445,
3.00254,
-9.5009
],
[
-9.12379,
2.2992,
-10.1013
],
[
-6.86428,
0.308836,
-10.156
],
[
-6.99256,
0.576279,
-5.68967
],
[
-10.8536,
3.17034,
-7.56609
],
[
-10.6726,
3.67041,
-10.0464
],
[
-7.38473,
0.394841,
-10.9965
],
[
-5.94507,
-0.198854,
-10.2163
],
[
-4.17823,
-0.257495,
-7.80857
],
[
-3.72933,
-0.394337,
-6.53285
],
[
-2.50032,
-1.08453,
-6.40332
],
[
-1.83537,
-1.58314,
-7.51264
],
[
-2.33007,
-1.39477,
-8.75392
],
[
-3.54215,
-0.630843,
-8.93054
],
[
-4.00399,
-0.420639,
-10.1074
],
[
-4.3295,
0.0536315,
-5.60487
],
[
-1.56151,
-1.87761,
-9.95572
],
[
-5.15529,
0.0750109,
-7.81975
],
[
-2.14914,
-0.906821,
-5.40984
],
[
-0.939735,
-2.10482,
-7.3208
],
[
-1.26102,
-1.08707,
-10.6563
],
[
-2.32617,
-2.49159,
-10.5697
],
[
-0.666218,
-2.43548,
-9.61387
],
[
1.75411,
1.27453,
-2.80971
],
[
2.26531,
0.715351,
-3.93479
],
[
3.48041,
0.972723,
-4.44686
],
[
4.24395,
1.73351,
-3.58765
],
[
3.89381,
2.3413,
-2.44214
],
[
2.55202,
2.15273,
-2.04992
],
[
5.57831,
2.00291,
-3.72008
],
[
5.95434,
2.82484,
-2.71339
],
[
4.92874,
3.07387,
-1.86119
],
[
1.88817,
2.71557,
-1.00666
],
[
1.56997,
0.132861,
-4.55208
],
[
6.26351,
1.54634,
-4.35732
],
[
6.94105,
3.27326,
-2.49235
],
[
2.4165,
3.43349,
-0.412689
],
[
0.98885,
2.45018,
-0.6913
],
[
-1.27555,
0.357464,
-1.97997
],
[
-1.96204,
0.28348,
-3.15262
],
[
-3.29549,
0.710501,
-3.09201
],
[
-3.83466,
0.945338,
-1.87373
],
[
-3.13098,
1.12759,
-0.675107
],
[
-1.79289,
0.885096,
-0.719478
],
[
-0.995036,
1.04049,
0.314781
],
[
-1.38886,
0.000250559,
-4.21586
],
[
-3.71631,
1.47324,
0.680716
],
[
-0.253835,
0.426569,
-2.02653
],
[
-3.84312,
0.306733,
-3.92087
],
[
-4.92107,
1.06946,
-1.77695
],
[
-3.15381,
0.997084,
1.4491
],
[
-4.74445,
1.42517,
0.887032
],
[
-3.60826,
2.60784,
0.709786
]
] | [
false,
false,
false
] | [
0,
0,
0
] | 0 | 1288903185779693857681524775422662429641397354274011934122131019413892781765063183387369206707914290461357584382397130864917934410498686187439161916019780 | 1 | FHI-aims | DFT-PBE+MBE | null | [
[
-0.048684879449196014,
0.9410574279779437,
0.2586889954600279
],
[
-1.085308119603267,
0.33142924426599996,
-1.2587298439225194
],
[
0.5359456329282117,
0.5447572188408123,
0.3265564199106903
],
[
-0.2757263182415319,
0.10799049522572532,
-1.4648524389932092
],
[
-2.936088074080586,
2.4293698471813734,
1.7960804738171103
],
[
2.8115637133196425,
-2.741864589120219,
1.036770678107333
],
[
-1.3576173464574322,
-0.03885137506407409,
4.375654904089359
],
[
0.4834230302838132,
-0.4424352792769725,
-1.6987757610745693
],
[
0.948980049760582,
-0.54385958189007,
-0.9067867766653049
],
[
1.50365463916346,
-1.0637865148374026,
-0.3963214575480427
],
[
-0.2908855416831013,
-0.2105413972581602,
-0.8235797341008466
],
[
1.3690090965521182,
-0.5443235778018064,
-0.8035758729715029
],
[
-0.615644519487112,
0.5001312195167118,
-0.07096752423851584
],
[
-0.355261722128727,
0.3450065451972757,
-0.8708986442771739
],
[
-0.6084851059331241,
0.6306051353328167,
0.4408221346118704
],
[
-0.4511081000570912,
0.3679886529825121,
0.674272787960714
],
[
3.1388889787924903,
-1.8964206738326932,
-2.2179481586140315
],
[
-1.225525949565835,
0.6134199409570116,
0.527632734210468
],
[
-1.4013370360100104,
1.0897616130738579,
1.102198438072548
],
[
1.115129613855705,
0.29770064425211856,
-0.6257526921063403
],
[
-0.044655053273713885,
-0.7577747064316963,
-3.3424227368603145
],
[
0.21063202823531246,
-0.12669386687909018,
1.9823683277636688
],
[
-1.8525318642749027,
1.1717371150875395,
3.137804876194975
],
[
-1.4587814644471264,
-0.8471958250851096,
-0.5149747522818849
],
[
-0.8440172362691961,
0.2865721142681093,
-0.4587531915747658
],
[
0.5688936790718825,
-0.3555314468549887,
-1.109782819844762
],
[
1.1267295116491136,
-0.599933704643927,
0.2673180184952069
],
[
0.009958479732563431,
0.2076212585014943,
0.2582683636521921
],
[
1.3908169044037264,
0.36054520454797523,
0.6666797333677202
],
[
-0.44289927518870886,
-0.0552116107272743,
-0.41832223566200866
],
[
0.8358084114008139,
0.4438662947056921,
0.6297551988963651
],
[
0.4139129735773963,
1.5658691190296412,
0.3495740862611252
],
[
0.7039208257975497,
-0.062573101005439,
0.9056376279119391
],
[
-0.2151982683760449,
-2.312590315377076,
-2.874801586037877
],
[
-1.2513752919009788,
1.6970411969185455,
2.55699040496082
],
[
-2.669394498681547,
-1.6068004967014111,
-0.656792717678385
],
[
2.0832982795922996,
-0.41486655022217034,
-1.6511359565293775
],
[
-0.9778908978311075,
1.03507947805521,
2.4851230755663667
],
[
0.7705064073369106,
-0.4639785660947872,
-1.186047269374735
],
[
3.3406838362939006,
2.27191912232871,
0.7671673713365648
],
[
0.13313213538521124,
-0.06784444147559511,
0.24692388043075794
],
[
-1.0094859839330796,
0.4736444248542295,
0.3275498915310529
],
[
-0.3853967388523663,
-0.5892661350843812,
-0.6438528690744479
],
[
-1.0126515635178233,
-1.5085331008522767,
-1.1320546236081064
],
[
-1.1000822698021993,
-0.6660466174507716,
0.10818780189847302
],
[
-0.25285522256228105,
1.1058106679274673,
1.9900177556917336
],
[
0.6861675616606469,
1.063955634842615,
-0.3961935334415359
],
[
0.26554616120982866,
-1.820754648936548,
-0.554453432472985
],
[
-0.8413416710585296,
0.7556195104678368,
2.160768251210709
],
[
-3.5935659446006003,
-0.5666127272067113,
-1.0204267473471995
],
[
5.427364515990446,
-0.5831778148967378,
2.254829328981486
],
[
-1.8835675534365572,
-0.4656567569157402,
-3.6662485191483842
],
[
-0.3687444893134995,
-0.4374657529699646,
0.1800794151911105
],
[
1.0491728118229027,
2.576252739913463,
-1.571202903809414
],
[
0.3070369358219163,
-0.2737831727457463,
-0.39887777147298265
],
[
0.22822354426466607,
0.9431128865028318,
0.5271557290675615
],
[
0.13584325916107637,
-0.0729392900428758,
-0.5894916284246643
],
[
0.6066161130550085,
-0.17332762421378814,
0.7465260578798824
],
[
-1.8170079903595369,
-0.9224672366357594,
-0.3589715212174227
],
[
0.4722394278878502,
-0.9247611977321009,
0.5955799486123076
]
] | null | [] | null | null | null | -50,081.890058 | null | 1.979879 | 5.905983 | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} | MD_8281391655852507181021651 | 2024-08-16T14:55:55 | 10758031004521916395496122950201382322067719152428956599713527859811644969727924096791201961358881797014275119099032180750389505132724917429234251175809838 | PO_1075803100452191639549612 | null | null | null | [
"md22_AT-AT_19986"
] | [
"DS_eqt5dbhsmm68_0"
] | 2023-12-02T04:20:45 | 10359446083385098472469322478008024934769291484887963061294480946259615756160396055284046518497670600758031790977081858667052001508659844079394431496771289 | CO_1035944608338509847246932 | MD22_AT_AT | [
"Stefan Chmiela",
"Valentin Vassilev-Galindo",
"Oliver T. Unke",
"Adil Kabylda",
"Huziel E. Sauceda",
"Alexandre Tkatchenko",
"Klaus-Robert Müller"
] | Dataset containing MD trajectories of AT-AT DNA base pairs from the MD22 benchmark set. {DESC} | [
"C",
"H",
"N",
"O"
] | 4 | 19,999 | 20,001 | 1,200,060 | 0 | 19,999 | 0 | 19,999 | 0 | 19,999 | -50,081.058815 | 0.225768 | 0 | 2023-12-01T23:24:59 | [
[
0,
0,
0
]
] | [
0
] | 2023 | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | CC0-1.0 | {'source-publication': 'https://doi.org/10.1126/sciadv.adf0873', 'source-data': 'http://sgdml.org/', 'other': None} | 10.60732/3e801453 | 10775358422582224270499042887942434282022649429522670162902419769876441891219243980389007507223712799641938009572539669549945113269428991556737039047300460 | DS_eqt5dbhsmm68_0 | MD22_AT_AT__Chmiela-Vassilev-Galindo-Unke-Kabylda-Sauceda-Tkatchenko-Müller__DS_eqt5dbhsmm68_0 |
C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | 4 | 60 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-6.10605,
-2.81333,
-7.11621
],
[
-6.22124,
-3.1299,
-5.85927
],
[
-6.45092,
-4.30403,
-5.29708
],
[
-6.69489,
-5.21785,
-6.22218
],
[
-6.70143,
-5.121,
-7.65363
],
[
-6.27563,
-3.77983,
-8.12604
],
[
-6.93303,
-6.51713,
-5.92927
],
[
-7.12453,
-7.14997,
-7.12931
],
[
-7.0037,
-6.3669,
-8.17666
],
[
-5.90326,
-3.41566,
-9.4326
],
[
-6.14628,
-2.29398,
-5.13339
],
[
-7.20464,
-6.89104,
-5.03298
],
[
-7.31431,
-8.20351,
-7.17744
],
[
-5.64743,
-4.14871,
-10.1111
],
[
-5.40992,
-2.54735,
-9.53424
],
[
-4.21215,
-0.450061,
-7.63381
],
[
-3.79439,
0.27271,
-6.54394
],
[
-2.63255,
1.01724,
-6.92505
],
[
-2.35977,
1.22311,
-8.22157
],
[
-3.06763,
0.794346,
-9.3191
],
[
-3.96885,
-0.227837,
-8.95987
],
[
-4.61996,
-0.940238,
-9.83167
],
[
-4.35148,
0.297239,
-5.3682
],
[
-2.81434,
1.12204,
-10.7789
],
[
-4.75948,
-1.22351,
-7.31429
],
[
-2.27149,
1.56814,
-6.00144
],
[
-1.50439,
1.92072,
-8.46239
],
[
-2.22469,
2.01427,
-11.0677
],
[
-3.64305,
0.927273,
-11.4065
],
[
-2.10214,
0.390765,
-11.0438
],
[
0.962202,
4.14536,
-3.5878
],
[
1.6982,
3.08328,
-4.00387
],
[
2.98999,
2.86006,
-3.84975
],
[
3.5318,
3.98462,
-3.29883
],
[
2.87691,
5.25024,
-2.98886
],
[
1.40858,
5.19069,
-2.89168
],
[
4.94759,
4.31707,
-3.13701
],
[
5.00261,
5.60283,
-2.68013
],
[
3.80862,
6.22841,
-2.68373
],
[
0.648166,
6.09351,
-2.29202
],
[
1.22827,
2.42237,
-4.60751
],
[
5.60949,
3.56913,
-2.92222
],
[
5.90121,
6.27164,
-2.58807
],
[
1.18594,
6.72022,
-1.70211
],
[
-0.292142,
5.88523,
-1.91943
],
[
-2.06705,
3.65939,
-3.18398
],
[
-2.50632,
2.67765,
-3.96771
],
[
-3.62855,
2.08789,
-3.43955
],
[
-4.32716,
2.71916,
-2.47202
],
[
-3.86849,
3.82451,
-1.66974
],
[
-2.61056,
4.25032,
-2.05142
],
[
-1.92154,
5.14237,
-1.42915
],
[
-1.74737,
2.26672,
-4.86634
],
[
-4.75133,
4.37449,
-0.553034
],
[
-1.13478,
3.81585,
-3.43478
],
[
-4.01441,
1.30639,
-4.11686
],
[
-5.17743,
2.17355,
-2.10761
],
[
-5.26265,
5.33324,
-0.796865
],
[
-4.10011,
4.52587,
0.335947
],
[
-5.63932,
3.62897,
-0.337544
]
] | [
false,
false,
false
] | [
0,
0,
0
] | 0 | 308279938488229737230631433922742016736493767450563618896493061958003547958943573143256770488902812649197440225969970128487869512810125272284508755475868 | 1 | FHI-aims | DFT-PBE+MBE | null | [
[
0.1414051391273664,
-0.645834608622705,
-3.3398989460133
],
[
-0.24990906534327476,
0.9830512261952782,
1.945547867141675
],
[
-0.23732046598093254,
-0.11683763970352433,
0.3265243304738038
],
[
0.2220584696131188,
0.353217971911892,
-0.4081624597591386
],
[
0.5353949088086742,
1.8136082446137303,
0.5968071527526944
],
[
0.7330051302836775,
-0.4913499884768417,
0.0976390499836147
],
[
-0.38938146635979176,
-0.8365933016814147,
-0.48476298109434157
],
[
-0.10009172370023227,
0.00360156228535987,
-0.3649917597619421
],
[
0.4063537429854449,
0.2734054714007722,
-0.4903352684455678
],
[
-1.1043406248052374,
-2.171119262811781,
1.7741122187810698
],
[
0.21732918044172006,
-0.1777277798365813,
-0.39507040315051056
],
[
0.1891004497255509,
0.042676219120418114,
0.30187227104735564
],
[
-0.21595844111742232,
-0.4955129424512986,
-0.06404097592247408
],
[
-0.4739826648646541,
0.32515098930327213,
0.6721869745630955
],
[
0.4379080668297506,
1.230330692278021,
-0.06464503788980934
],
[
-0.052854338039238044,
0.33992904227155524,
2.3673635150139156
],
[
0.9948028983523389,
1.3026056442491396,
0.5667514923391931
],
[
-1.9493639082849274,
-0.4232618407373252,
2.8909330326888982
],
[
1.5433197850013325,
2.228641746635918,
-1.6405507787672426
],
[
0.39315414339914334,
0.5900900530584925,
0.6788823922053471
],
[
-2.728018430744759,
-2.210068900935294,
-3.2976796544556826
],
[
1.5568580582390978,
1.3134683522762383,
1.8151520067125915
],
[
1.538458668954076,
-0.42397344568233397,
-3.1114221553818537
],
[
1.3070374556677802,
0.2299494355999097,
1.3532028806803518
],
[
-1.5950314789027902,
-1.2675501026559,
-0.5461015060617307
],
[
0.3689292203961159,
-0.28864318387040167,
-1.4017880226905766
],
[
-0.6572567135901214,
-0.5729352135554178,
0.7086865408162248
],
[
-0.7897947607518945,
0.31493310550117526,
0.6911804520715553
],
[
-1.2041040822389422,
0.10116281706657693,
-0.5306465394315593
],
[
1.0042042360779875,
-1.5266853147450652,
-0.8071881028264223
],
[
-1.82967898151929,
-1.1008541508516296,
0.1147366488695406
],
[
0.6666146872118693,
2.769504868946457,
1.4752424782877913
],
[
1.3060314084572866,
1.293559892175476,
1.005262320213162
],
[
1.0184710262612826,
1.8883029135825018,
-0.13033341611946697
],
[
0.250802365883627,
-1.1108625860318866,
0.38200826777357383
],
[
3.2878143208182973,
-1.1336677682732088,
-1.545613746097674
],
[
-1.8784852804594077,
-1.3537319227479392,
0.37275263343703124
],
[
-0.726383431618057,
2.210316076327527,
-0.6874077750322037
],
[
0.36295928421212126,
-1.0270961465271107,
0.6444209388355456
],
[
-0.18150739513255704,
0.9045752073663745,
0.8945580993653377
],
[
-1.9575510511013594,
-2.279529522563264,
-1.7100981286030144
],
[
0.06647110030506331,
0.3268764469974767,
-0.3054524114653886
],
[
-0.4867273750010384,
-1.2849868088343288,
0.04875339473335894
],
[
-0.015547202079167984,
0.21854207442781964,
-0.08967566594330975
],
[
-0.1573973870048662,
-0.4361561570321666,
-0.4564765761199846
],
[
-0.928872114781877,
0.6913062079728671,
0.5720332401942855
],
[
0.2332082480080393,
-0.9163182067026553,
1.472068225882268
],
[
-0.683765190304554,
-0.9231393802462186,
-2.5665565262812904
],
[
0.5785595378313247,
1.2282665609323526,
2.424482712671777
],
[
-3.2933475804760133,
-2.726522369160189,
-1.5495945708357484
],
[
2.9922575978630244,
3.1047570926123327,
1.2519433616620765
],
[
-1.1724786412642396,
-1.5156968508166548,
-1.0318401794938357
],
[
-0.6211691063240476,
-0.2980609999555325,
-0.533187675920134
],
[
-0.6344341857072391,
-1.1027838534752061,
0.016045542361193602
],
[
2.8080685665452543,
1.3961723712354497,
-0.1917053314468595
],
[
0.17900832182476584,
0.6968394676305828,
0.8837951287772104
],
[
-0.7369772822009719,
-0.14564961761715647,
-0.15638830430709938
],
[
0.5349395857177179,
-0.27864472243404187,
-0.05583258469513079
],
[
-0.5712830411968051,
-0.03926485179476624,
-0.19359470545380839
],
[
1.7484927061965994,
1.1462216763524304,
-0.19387743941124022
]
] | null | [] | null | null | null | -50,080.984264 | null | 1.841179 | 4.81676 | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} | MD_8281391655852507181021651 | 2024-08-16T14:13:15 | 1566169526692446788805965073098341707357058590749382509350448638967802513125726598506959333268081225355681926472492062507998334379905541532554599766423769 | PO_1566169526692446788805965 | null | null | null | [
"md22_AT-AT_15453"
] | [
"DS_eqt5dbhsmm68_0"
] | 2023-12-02T04:20:44 | 10366306118527178295065895252396266064210339726382128319707091754894535260498530030619285822529226716970036580221334722950245807525191311413528096191001243 | CO_1036630611852717829506589 | MD22_AT_AT | [
"Stefan Chmiela",
"Valentin Vassilev-Galindo",
"Oliver T. Unke",
"Adil Kabylda",
"Huziel E. Sauceda",
"Alexandre Tkatchenko",
"Klaus-Robert Müller"
] | Dataset containing MD trajectories of AT-AT DNA base pairs from the MD22 benchmark set. {DESC} | [
"C",
"H",
"N",
"O"
] | 4 | 19,999 | 20,001 | 1,200,060 | 0 | 19,999 | 0 | 19,999 | 0 | 19,999 | -50,081.058815 | 0.225768 | 0 | 2023-12-01T23:24:59 | [
[
0,
0,
0
]
] | [
0
] | 2023 | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | CC0-1.0 | {'source-publication': 'https://doi.org/10.1126/sciadv.adf0873', 'source-data': 'http://sgdml.org/', 'other': None} | 10.60732/3e801453 | 10775358422582224270499042887942434282022649429522670162902419769876441891219243980389007507223712799641938009572539669549945113269428991556737039047300460 | DS_eqt5dbhsmm68_0 | MD22_AT_AT__Chmiela-Vassilev-Galindo-Unke-Kabylda-Sauceda-Tkatchenko-Müller__DS_eqt5dbhsmm68_0 |
C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | 4 | 60 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-5.48156,
-3.35189,
-6.26277
],
[
-5.51015,
-4.06482,
-5.17393
],
[
-5.65771,
-5.51104,
-5.22247
],
[
-6.02989,
-5.86616,
-6.47615
],
[
-6.19004,
-5.20769,
-7.65405
],
[
-5.71472,
-3.83701,
-7.58213
],
[
-6.4174,
-7.24217,
-6.82129
],
[
-6.8746,
-7.23399,
-8.05853
],
[
-6.6109,
-6.01242,
-8.71957
],
[
-5.67153,
-3.05811,
-8.68583
],
[
-5.26138,
-3.62943,
-4.23397
],
[
-5.9969,
-7.91978,
-6.27308
],
[
-7.08843,
-8.11135,
-8.56479
],
[
-6.21792,
-3.4704,
-9.50932
],
[
-5.60944,
-2.06751,
-8.5327
],
[
-3.29411,
-0.832425,
-6.60194
],
[
-2.03966,
-0.757485,
-5.95968
],
[
-1.45826,
0.464485,
-5.99235
],
[
-1.93672,
1.51038,
-6.75039
],
[
-2.97829,
1.35159,
-7.63042
],
[
-3.67523,
0.0286628,
-7.60078
],
[
-4.78059,
-0.0831222,
-8.17123
],
[
-1.69686,
-1.73566,
-5.19995
],
[
-3.74179,
2.41872,
-8.28188
],
[
-3.97241,
-1.56761,
-6.4576
],
[
-0.64296,
0.618478,
-5.41155
],
[
-1.49434,
2.49047,
-6.51995
],
[
-3.91189,
2.32448,
-9.32037
],
[
-3.37586,
3.39224,
-8.08291
],
[
-4.75075,
2.36287,
-7.76513
],
[
-0.0449238,
5.3044,
-4.39969
],
[
0.295856,
4.8579,
-5.61628
],
[
-0.385744,
4.87385,
-6.77322
],
[
-1.58731,
5.54876,
-6.57125
],
[
-1.93608,
6.26535,
-5.40591
],
[
-1.14039,
6.02145,
-4.22827
],
[
-2.67666,
5.77616,
-7.37426
],
[
-3.65655,
6.53094,
-6.62341
],
[
-3.18989,
6.78185,
-5.39116
],
[
-1.62219,
6.24203,
-3.04959
],
[
1.28241,
4.33485,
-5.55458
],
[
-2.85662,
5.62118,
-8.36748
],
[
-4.5241,
6.92111,
-7.111
],
[
-2.53182,
6.65921,
-2.86698
],
[
-0.861264,
6.19472,
-2.31708
],
[
0.35935,
3.38054,
-2.38854
],
[
0.432434,
2.10743,
-2.90986
],
[
0.230761,
1.08051,
-1.83392
],
[
0.332686,
1.42033,
-0.52186
],
[
0.413101,
2.68758,
-0.0137256
],
[
0.337058,
3.72456,
-1.0221
],
[
0.443661,
4.9112,
-0.757107
],
[
0.534014,
1.6957,
-4.0652
],
[
0.701616,
3.13953,
1.41648
],
[
0.417319,
4.23763,
-2.94218
],
[
0.298614,
0.0832803,
-2.22099
],
[
0.566311,
0.663771,
0.192648
],
[
1.66273,
3.47524,
1.56822
],
[
0.608339,
2.37794,
2.20817
],
[
0.0173534,
4.00248,
1.63493
]
] | [
false,
false,
false
] | [
0,
0,
0
] | 0 | 224729132444042182393191276886041670194758676306827652591890683654090065148951412413699670631693063461729958880260116793192665659520615220479029613975402 | 1 | FHI-aims | DFT-PBE+MBE | null | [
[
0.09127536773620265,
1.7184760734766087,
-3.2006568083884948
],
[
0.1679890693825861,
-4.932146449445672,
-1.95177928887219
],
[
-0.5129843399128478,
2.6871737812807903,
-0.4830804538629986
],
[
-0.06495595851477659,
-2.9174241637617704,
2.1859974868600744
],
[
0.9431345685547821,
1.9918520572867284,
-1.5563116705299505
],
[
-1.3081779316003659,
-1.0955116932510767,
2.158014630613022
],
[
-0.0017162558313568986,
3.800135189941466,
1.5396728638632926
],
[
2.319676009954433,
3.7421226917432526,
-2.2541224940879063
],
[
-1.4538336201920685,
-1.6642969620632078,
2.036057424802993
],
[
-0.836181342694359,
-1.504235718155728,
-0.6286190593741695
],
[
0.043606509241397536,
0.3330887885222757,
0.7701464852745357
],
[
0.2982613421155532,
-2.2368072074003997,
1.2095462772784666
],
[
-0.7063145243328625,
-1.5849102970523916,
-1.0728582853734068
],
[
1.1527479739894695,
0.9978990953708413,
1.4443975911832994
],
[
0.12254565669995943,
0.982743341057584,
-0.20753539757577108
],
[
1.435221746797934,
0.835309724205957,
-1.0870903842735813
],
[
-1.2986681836149658,
-3.8724274875541442,
3.051410571993823
],
[
0.24731806013521432,
0.4026651923076604,
-0.6191309934407196
],
[
-0.6299243189015774,
0.4602362439281661,
-0.532021181525208
],
[
1.0560590315223168,
-1.3546252232882912,
0.845534979905717
],
[
-1.4810445953896907,
1.9631016564006354,
0.2798823339593648
],
[
0.670608521181114,
-0.791082674637742,
-0.150365463916346
],
[
-0.12913353136453753,
2.7027198125291534,
-2.007736328545516
],
[
-1.529378225597292,
-0.10578326233718512,
1.6146624087385888
],
[
0.02015554876478793,
-1.0852604190889763,
0.5197448037109501
],
[
0.3141551534771986,
-0.0082894387375335,
0.31109278045973876
],
[
0.05786159111663954,
-0.3094653256403495,
-0.23866041679146088
],
[
-0.1802567743760639,
-0.43046548567729176,
-1.3700628442769025
],
[
0.7536464437403598,
1.0895057648608446,
0.28830711206517207
],
[
0.5515090098181347,
0.22085901849922837,
-0.7649037651129539
],
[
1.167461414442941,
0.16498783975162604,
0.35410650240081515
],
[
0.8938989649860486,
-0.6514068959739312,
-0.1648490746191441
],
[
-1.3167770334038535,
0.6370880688659554,
0.6793724065794238
],
[
0.8068888905095082,
0.7422330115937237,
0.020597472347638875
],
[
0.6835136785019305,
-1.1831375380030054,
1.4607155034810926
],
[
-1.547070779988734,
-0.6633450337777647,
-3.778357736962588
],
[
-1.8891962141228542,
0.9371069581125996,
-0.13233727136071335
],
[
2.9682945940475562,
-0.9455759676043854,
0.5283352326936577
],
[
-1.0361245529592142,
0.3938939350116875,
-1.7319276185065728
],
[
1.136421388870896,
0.7176542375028675,
3.8234130409153044
],
[
-0.6900096212662393,
0.2293432054273794,
-0.6969131866072138
],
[
0.5836157923461339,
-0.3355050363916167,
0.2522750108520911
],
[
-0.6177086508327803,
0.027664520360318554,
-0.07576142592472641
],
[
0.3510033671256887,
0.10592939936733012,
-0.2313834865159023
],
[
-1.4467132343315912,
-0.031677521263487246,
-0.2218871814027114
],
[
0.03953093393630028,
-1.5257920142047128,
0.5387686360921404
],
[
-1.1069468074496631,
-1.8671195488270624,
1.2990541241396811
],
[
0.5478881071424352,
0.35002767478792535,
-2.2998195867783515
],
[
0.7783336280909676,
0.2554314839750153,
0.9835715954420853
],
[
-0.11666244872376595,
-0.10331280933796833,
-0.6267804213687844
],
[
0.8931487659885683,
-0.2049136038539412,
0.38698039592681593
],
[
-0.4318622434639299,
1.4853289688550693,
0.09872922355567561
],
[
0.08229075904903874,
0.9541967514598234,
0.39369619469790074
],
[
-2.9888838705795577,
-0.6872126365646511,
-0.4093506362060149
],
[
0.03897426893452837,
0.2194665971229803,
-1.3018250903789292
],
[
-0.1178944229155818,
1.8432519460401755,
0.9981419343526846
],
[
-0.2550520480658851,
-1.193930863463863,
0.2898439359074091
],
[
2.546977633370173,
1.1250209659554302,
-0.18718852638457376
],
[
-0.5258201146674232,
-0.20768803922150114,
-0.4059699706659247
],
[
0.45527972685232826,
-0.6231638551034749,
0.027207462705206298
]
] | null | [] | null | null | null | -50,080.440928 | null | 1.996636 | 5.306951 | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} | MD_8281391655852507181021651 | 2024-08-16T14:36:19 | 9615101668978664161468246202143966042017267789765220656619838732174362434769724322830415992344601832103525070317358266559095477389896228413713638307032930 | PO_9615101668978664161468246 | null | null | null | [
"md22_AT-AT_11627"
] | [
"DS_eqt5dbhsmm68_0"
] | 2023-12-02T04:20:44 | 10367515037501794418830694883314536657810117412392842334198946787997840734305055471664320872805738579928717931360328405836686591076465469873953698983911534 | CO_1036751503750179441883069 | MD22_AT_AT | [
"Stefan Chmiela",
"Valentin Vassilev-Galindo",
"Oliver T. Unke",
"Adil Kabylda",
"Huziel E. Sauceda",
"Alexandre Tkatchenko",
"Klaus-Robert Müller"
] | Dataset containing MD trajectories of AT-AT DNA base pairs from the MD22 benchmark set. {DESC} | [
"C",
"H",
"N",
"O"
] | 4 | 19,999 | 20,001 | 1,200,060 | 0 | 19,999 | 0 | 19,999 | 0 | 19,999 | -50,081.058815 | 0.225768 | 0 | 2023-12-01T23:24:59 | [
[
0,
0,
0
]
] | [
0
] | 2023 | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | CC0-1.0 | {'source-publication': 'https://doi.org/10.1126/sciadv.adf0873', 'source-data': 'http://sgdml.org/', 'other': None} | 10.60732/3e801453 | 10775358422582224270499042887942434282022649429522670162902419769876441891219243980389007507223712799641938009572539669549945113269428991556737039047300460 | DS_eqt5dbhsmm68_0 | MD22_AT_AT__Chmiela-Vassilev-Galindo-Unke-Kabylda-Sauceda-Tkatchenko-Müller__DS_eqt5dbhsmm68_0 |
C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | 4 | 60 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-6.97433,
0.183736,
-8.02308
],
[
-7.45592,
0.467097,
-6.82143
],
[
-8.41494,
1.38223,
-6.45531
],
[
-8.87384,
1.91369,
-7.57782
],
[
-8.52015,
1.58876,
-8.9518
],
[
-7.38606,
0.771042,
-9.13615
],
[
-9.83991,
2.84899,
-7.86204
],
[
-10.0415,
3.02264,
-9.17754
],
[
-9.28989,
2.25942,
-9.95705
],
[
-6.8259,
0.493014,
-10.3456
],
[
-7.04983,
0.01687,
-5.98288
],
[
-10.0557,
3.57933,
-7.19059
],
[
-10.667,
3.86844,
-9.48307
],
[
-7.25192,
0.826293,
-11.2007
],
[
-6.06164,
-0.256315,
-10.3448
],
[
-4.21892,
-0.659624,
-7.89739
],
[
-3.77397,
-0.206266,
-6.66144
],
[
-2.38397,
-0.224387,
-6.49954
],
[
-1.64944,
-1.05345,
-7.38497
],
[
-2.03465,
-1.29474,
-8.62237
],
[
-3.4004,
-1.07143,
-8.99167
],
[
-3.96739,
-1.45967,
-10.0764
],
[
-4.57742,
0.270958,
-5.87843
],
[
-1.21773,
-2.07369,
-9.54024
],
[
-5.30949,
-0.431785,
-7.9513
],
[
-2.08967,
-0.172004,
-5.49305
],
[
-0.693009,
-1.26729,
-6.90373
],
[
-0.40933,
-1.58816,
-10.0127
],
[
-1.9827,
-2.57862,
-10.2043
],
[
-0.809977,
-2.9773,
-8.98207
],
[
1.71771,
1.24342,
-3.13035
],
[
2.4663,
0.859653,
-4.25805
],
[
3.76554,
1.13718,
-4.66582
],
[
4.33617,
1.87033,
-3.83776
],
[
3.71363,
2.46287,
-2.65782
],
[
2.32178,
2.07123,
-2.29864
],
[
5.71022,
2.27603,
-3.77094
],
[
5.81071,
3.1333,
-2.68744
],
[
4.66235,
3.32418,
-2.01665
],
[
1.68649,
2.55351,
-1.16013
],
[
1.84469,
0.318343,
-4.93802
],
[
6.42517,
2.10175,
-4.50263
],
[
6.67674,
3.71195,
-2.48837
],
[
2.08778,
3.23797,
-0.545012
],
[
0.649101,
2.58665,
-1.33947
],
[
-1.21834,
0.610881,
-1.83772
],
[
-1.97109,
0.213558,
-2.95111
],
[
-3.27478,
0.601286,
-2.99227
],
[
-4.00794,
0.937694,
-1.77929
],
[
-3.34559,
1.10324,
-0.619156
],
[
-1.89934,
1.02272,
-0.72563
],
[
-1.21968,
1.10624,
0.38145
],
[
-1.39343,
-0.367454,
-3.84752
],
[
-4.0356,
1.10518,
0.727705
],
[
-0.233241,
0.68725,
-1.76871
],
[
-3.79285,
0.341512,
-3.84293
],
[
-5.09384,
1.04851,
-2.04581
],
[
-4.77242,
0.357382,
0.896143
],
[
-4.55067,
2.03023,
0.811573
],
[
-3.31799,
1.18329,
1.56566
]
] | [
false,
false,
false
] | [
0,
0,
0
] | 0 | 3815433198219476633211612309595067614934747908873980670998770453462777851948772314446393423359588186365580243855210357259479453350361850089881169774741620 | 1 | FHI-aims | DFT-PBE+MBE | null | [
[
1.636049584782361,
-0.9347826421435279,
0.839316567406372
],
[
-1.5472832640978469,
1.8416257921439034,
-0.16528488386334508
],
[
0.7516777134232729,
-0.5554074427587979,
-0.8027432821766115
],
[
-0.25872932407665544,
0.03113811517506777,
-3.818452187429076
],
[
0.15756954249735156,
-0.04300630667930943,
-0.8275171947350204
],
[
-1.7172575421570022,
0.1498338200025247,
-1.1009712339321613
],
[
-0.568785268812131,
1.1261094049633351,
2.9016136114796147
],
[
0.1879235479456888,
0.5591454285150291,
-1.3390965376814887
],
[
0.7492319779632794,
-0.22672141170554955,
2.1337697601222
],
[
1.4074947387638945,
-1.3436064044871505,
1.0965220768719603
],
[
1.1496214220982368,
-1.3395171694893246,
1.3626172276371706
],
[
-0.5239554581996977,
-0.1440924126460862,
0.1486304661192833
],
[
-0.07547739104417753,
-0.46279906246869107,
-0.226021515068594
],
[
0.02691588247057871,
-0.018997163457291383,
0.0952132620114155
],
[
-1.1752669531450477,
1.2643108040945257,
-0.3254835919801896
],
[
-0.7308369250886478,
0.6812630815094897,
-0.24250377732017045
],
[
0.881436121525018,
0.2924934826557353,
-1.8854105278523323
],
[
-0.8371136709282218,
-1.4346623498576163,
0.073757137042441
],
[
0.46055280188664033,
2.5507806652822547,
3.2544759977395215
],
[
-0.049238205414967574,
-0.3249328678606521,
-0.8789600311922943
],
[
-3.4784559307964757,
-1.0106568147383959,
-0.7844132754578307
],
[
1.3120763645410294,
1.3526564929712044,
2.1134623502655523
],
[
-0.2263298338473272,
0.2566465461663099,
1.7462334363833785
],
[
-1.1204980899185983,
-3.6304297693264944,
0.2208048133693526
],
[
1.363592919974934,
-0.5968201619838645,
-0.6026005970338135
],
[
0.25356986299456286,
-0.1653798512508874,
-0.5355813744554467
],
[
0.19124957471486428,
-0.37587268071267893,
-0.6069673622966033
],
[
0.8215893217318094,
0.734058878008462,
-0.9381867242997244
],
[
1.1214607730251915,
0.715490368718228,
-0.2465912777538404
],
[
0.02850799554528899,
0.9211489678771814,
-0.40490624919724316
],
[
1.2723505089576959,
-0.6531457965403451,
-2.0296221917841453
],
[
-0.26922777363098904,
0.6493080733451425,
0.5332006851513041
],
[
-4.386235745441104,
-3.471847241362025,
-2.32453712600169
],
[
2.5602774040364844,
3.6144717790910756,
5.2013941705644555
],
[
0.7147271604895774,
0.3515016206795066,
0.31248910460533785
],
[
3.469965239252739,
2.166696124213921,
0.6303102594262926
],
[
-1.0462674168615629,
0.011564469320521903,
-0.314038937678745
],
[
-2.292178831671067,
-0.12895053484607705,
-0.14591110316367706
],
[
-0.11038462740207705,
-1.4857756191252454,
-0.8097986218812381
],
[
-1.7144865759177543,
-1.1859085042422532,
-1.9897965987618405
],
[
-0.11382817089282318,
-0.6163860456638122,
-0.5864344590996724
],
[
-0.6913322264352074,
0.1443937931681953,
0.7143715748375926
],
[
0.9227751217734534,
0.2863600638000354,
0.17404443285126492
],
[
0.3207300189106066,
0.3119678680764527,
-0.0839329576637542
],
[
1.3420626423882893,
0.13464337440614693,
0.9152644589778708
],
[
-3.8864254202932558,
0.7028323867896447,
-0.13241749495292948
],
[
1.7656518821100642,
0.7900332633233476,
0.22071114690492732
],
[
-1.1471279861239525,
0.3203046170513418,
1.8684421539960303
],
[
-0.1814258706172239,
-0.18076066526338883,
-2.8848100212181342
],
[
-0.5668729118301148,
-0.883842829291501,
-0.4158908103563023
],
[
2.337849905899172,
-0.6967007024981008,
5.56656328951135
],
[
-1.2194159473262416,
0.5026550103637264,
-2.7501774878379623
],
[
0.21526721730124684,
-0.8136059902037102,
-1.6698996042871643
],
[
1.5544817053453455,
1.338016771494364,
0.008742420166879096
],
[
1.4603382357771575,
-0.5959832347785831,
-0.6038191283534202
],
[
-0.04931192439159859,
0.1487787713546233,
-0.012233100438565151
],
[
0.8655475138558407,
-0.2267456956037339,
0.8147508025466857
],
[
-0.4529293924209161,
-1.1136292158607446,
-0.10062380125509254
],
[
-0.889918140247974,
1.2302916645845106,
0.08679542216223235
],
[
0.02407249817781681,
-0.5195496652433975,
-0.44787313790610694
]
] | null | [] | null | null | null | -50,080.429935 | null | 2.021943 | 6.831832 | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} | MD_8281391655852507181021651 | 2024-08-16T14:50:36 | 10211835417564806010516688577463143628188353309998244954348523712947108737138257750656858151567360802255486628313653020114435861514213969290030192390337282 | PO_1021183541756480601051668 | null | null | null | [
"md22_AT-AT_19887"
] | [
"DS_eqt5dbhsmm68_0"
] | 2023-12-02T04:20:45 | 10368790487381793534872901477500144574876972615802378917614791453535481649330169696554169670224088275569412930992855700431087632215747264302727799611887240 | CO_1036879048738179353487290 | MD22_AT_AT | [
"Stefan Chmiela",
"Valentin Vassilev-Galindo",
"Oliver T. Unke",
"Adil Kabylda",
"Huziel E. Sauceda",
"Alexandre Tkatchenko",
"Klaus-Robert Müller"
] | Dataset containing MD trajectories of AT-AT DNA base pairs from the MD22 benchmark set. {DESC} | [
"C",
"H",
"N",
"O"
] | 4 | 19,999 | 20,001 | 1,200,060 | 0 | 19,999 | 0 | 19,999 | 0 | 19,999 | -50,081.058815 | 0.225768 | 0 | 2023-12-01T23:24:59 | [
[
0,
0,
0
]
] | [
0
] | 2023 | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | CC0-1.0 | {'source-publication': 'https://doi.org/10.1126/sciadv.adf0873', 'source-data': 'http://sgdml.org/', 'other': None} | 10.60732/3e801453 | 10775358422582224270499042887942434282022649429522670162902419769876441891219243980389007507223712799641938009572539669549945113269428991556737039047300460 | DS_eqt5dbhsmm68_0 | MD22_AT_AT__Chmiela-Vassilev-Galindo-Unke-Kabylda-Sauceda-Tkatchenko-Müller__DS_eqt5dbhsmm68_0 |
C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | 4 | 60 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.355374,
-1.25252,
-4.22587
],
[
-1.14975,
-1.95928,
-3.36287
],
[
-0.631059,
-2.418,
-2.11702
],
[
0.632527,
-2.07678,
-1.94394
],
[
1.4101,
-1.29825,
-2.76724
],
[
0.884684,
-0.831688,
-3.98313
],
[
1.47661,
-2.37419,
-0.865247
],
[
2.66802,
-1.66588,
-1.03488
],
[
2.66333,
-1.03315,
-2.15683
],
[
1.53184,
-0.0216673,
-4.85015
],
[
-2.23394,
-2.01247,
-3.50061
],
[
1.24113,
-2.95722,
-0.0791526
],
[
3.64171,
-1.79309,
-0.511744
],
[
2.44988,
0.20479,
-4.75888
],
[
1.08673,
-0.028758,
-5.78478
],
[
-1.7425,
-0.525218,
-6.59082
],
[
-3.12342,
-0.700624,
-6.78829
],
[
-3.50421,
-0.188109,
-8.04067
],
[
-2.58546,
-0.265353,
-9.05359
],
[
-1.22967,
-0.349085,
-8.95055
],
[
-0.732865,
-0.514905,
-7.64232
],
[
0.473789,
-0.601661,
-7.2866
],
[
-3.84861,
-1.25664,
-5.97313
],
[
-0.170491,
-0.453691,
-10.1959
],
[
-1.40141,
-0.836784,
-5.70304
],
[
-4.38824,
-0.44971,
-8.43212
],
[
-3.05376,
-0.21889,
-10.0595
],
[
-0.032432,
-1.39992,
-10.5309
],
[
0.838799,
-0.0654278,
-9.95728
],
[
-0.532408,
0.19604,
-11.0556
],
[
-5.38327,
3.23157,
-6.03888
],
[
-5.36413,
2.73712,
-7.35212
],
[
-6.37431,
2.24572,
-8.09293
],
[
-7.54649,
2.31172,
-7.43205
],
[
-7.74726,
2.65631,
-6.03939
],
[
-6.53398,
2.98687,
-5.30249
],
[
-8.82631,
2.21228,
-7.81922
],
[
-9.70932,
2.4237,
-6.8214
],
[
-9.07352,
2.68148,
-5.69315
],
[
-6.46221,
3.16754,
-3.97826
],
[
-4.39444,
2.63236,
-7.79308
],
[
-8.94146,
1.80702,
-8.7428
],
[
-10.7778,
2.45513,
-6.82918
],
[
-7.41969,
3.24243,
-3.59901
],
[
-5.54072,
3.27028,
-3.56314
],
[
-2.81199,
3.27481,
-4.87719
],
[
-1.66919,
3.40066,
-5.65106
],
[
-0.534063,
3.27274,
-4.91208
],
[
-0.486271,
2.92553,
-3.55321
],
[
-1.62081,
2.8379,
-2.81555
],
[
-2.93431,
2.84005,
-3.59002
],
[
-4.00598,
2.54483,
-3.01046
],
[
-1.61977,
3.54786,
-6.88305
],
[
-1.60964,
2.0674,
-1.56923
],
[
-3.77167,
3.33268,
-5.3637
],
[
0.331598,
3.56114,
-5.42017
],
[
0.516328,
2.95945,
-3.08112
],
[
-2.04663,
2.65107,
-0.699601
],
[
-0.56342,
1.77759,
-1.36477
],
[
-2.41123,
1.21584,
-1.59181
]
] | [
false,
false,
false
] | [
0,
0,
0
] | 0 | 2590666289196222915757807595811121734272656159844405426755038719327613572850530428616039553389855329367355438207340813212309307661817792309115829953938313 | 1 | FHI-aims | DFT-PBE+MBE | null | [
[
-2.8466626190167825,
-0.33058104239370434,
-0.5471509173761251
],
[
3.741866843530239,
0.6094217705773769,
2.5841276611818107
],
[
-2.23390614884945,
0.12707330278822038,
-2.0123155779174184
],
[
0.38439069164187245,
-0.5512141339116106,
0.7069086125563006
],
[
2.225051198832949,
1.4652990892633853,
0.3542743214829105
],
[
0.6286147229637795,
-0.48080817481860744,
0.9876695032606914
],
[
0.10409032772090597,
0.11390535899776623,
0.47595573159213106
],
[
-0.011664857221051775,
-1.1756268752074226,
-0.12333748523718427
],
[
-0.4475999440515332,
0.9119254229775251,
-2.076338340916254
],
[
-3.993222535379637,
-0.8417883213287056,
-0.5570596151174105
],
[
0.28866920233274196,
-0.2987643657208001,
-0.37216504982917825
],
[
-0.2118496922728411,
-0.14536905186491966,
0.22954831763882924
],
[
-1.1285551404233285,
-0.053836101351547476,
0.3499092907842768
],
[
3.1898634829276378,
0.5201350806460554,
0.5872974047672943
],
[
0.31657010042342265,
0.056690760311323536,
-0.09063704812678591
],
[
-0.6170104887599807,
0.19689688196583854,
-2.7062539869970514
],
[
0.9631904666088065,
-0.36215097731541424,
0.7290416511871634
],
[
0.6112864270451024,
-0.7628916706919664,
-0.2551461481713494
],
[
0.5410972884716022,
0.642842485453564,
-2.0531905822541177
],
[
1.203145735542739,
-0.5628834142712603,
-2.250198042684903
],
[
0.9553892643170897,
0.419445365953034,
2.9685547786709603
],
[
-1.4497530580150224,
0.03624475877860943,
-0.9389716145803251
],
[
-0.05898298684350889,
0.6666450420845997,
-0.5021866780415999
],
[
-1.9855122252964619,
4.28728319675034,
1.5343390790835199
],
[
0.8991113302748999,
-0.40629563508621813,
1.5195302376014674
],
[
-1.1427438752196029,
0.01175735285467174,
0.6225524212384765
],
[
0.28383410474782583,
0.11185076775495613,
0.4950923106434629
],
[
0.11135598332945035,
-3.257958135282739,
-0.932306551810804
],
[
-0.5255469208128495,
-0.003315220434483472,
0.49153645412361424
],
[
0.13395345151308846,
-0.7155250600013484,
0.8429808341859719
],
[
-0.9272199424232644,
-1.9236056305679752,
-1.4697655919651464
],
[
-1.0886471556036128,
-0.032992667806584434,
1.607160418763786
],
[
0.04171453338821465,
0.23364232268808424,
0.22826517380441066
],
[
0.3439558329597643,
1.472454166406983,
3.598028110891971
],
[
2.070284712011732,
0.0562718630676438,
-0.08409080300195236
],
[
0.42913420768754357,
0.6846021175098354,
-1.2310418635819906
],
[
-0.3208089415797057,
-1.322011080744655,
-3.5699932177202376
],
[
0.4608520142035544,
0.11610825547591636,
1.51389290409439
],
[
0.5670507046561073,
0.29074070557607334,
0.317912219439146
],
[
-2.388308377197902,
0.10039874155584845,
-1.2965433425238366
],
[
0.7561528889458142,
0.4110895367724287,
-0.2906231888545027
],
[
-0.9229659238306162,
0.2055037893080283,
-0.17604091619484824
],
[
-0.5411016248819922,
-0.26106534835378037,
-0.7335124902993144
],
[
1.0971421835577388,
-0.08538261965715103,
0.714254491757061
],
[
0.2532494022667374,
-0.13891387135827735,
0.7594789157149897
],
[
-1.8603590850289597,
-0.0572514581747582,
-1.066002420546723
],
[
-0.18946731004454995,
-0.326532569653545,
-1.0338956380187236
],
[
2.1819429431453687,
0.3385409573056972,
0.8232805217839325
],
[
0.3101292300710676,
1.6463962599730426,
-0.7193237555030404
],
[
-1.2169832210974183,
-1.772724567456251,
-1.8325453487871193
],
[
1.4478363646226164,
0.4738785910152926,
2.3527888396929257
],
[
0.8114421214190706,
0.460669884967172,
-1.034064758023936
],
[
-0.5645008953467523,
0.1807138320311762,
1.067611228801435
],
[
-1.6435168834740432,
-0.17230553228485115,
1.9888252428344673
],
[
0.447877474316497,
-0.03290268729099071,
-0.14710708514925544
],
[
-0.8835652990265371,
-0.6096082362241495,
0.5843963462163446
],
[
-0.44616459221242355,
-0.4489355584516715,
-0.4496207112933008
],
[
0.6892897771414895,
-0.23461844866688658,
-0.547953153298286
],
[
-0.5423591838951094,
-0.3725978235861061,
0.3609927221002294
],
[
1.6994479046850284,
0.8920169628767628,
-0.29680387458345425
]
] | null | [] | null | null | null | -50,081.093491 | null | 1.819406 | 4.96762 | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} | MD_8281391655852507181021651 | 2024-08-16T14:59:02 | 10239327832618909490710308003786609607350909417415131331513342732838950256331681734872680332701673816497456654043070534704098610692573019620442747950738477 | PO_1023932783261890949071030 | null | null | null | [
"md22_AT-AT_4028"
] | [
"DS_eqt5dbhsmm68_0"
] | 2023-12-02T04:20:42 | 1037289056448625649005917515224912421856063830328558440970056720709116618790200081779722019009114100758719206246510521559997355866771514811040503697035419 | CO_1037289056448625649005917 | MD22_AT_AT | [
"Stefan Chmiela",
"Valentin Vassilev-Galindo",
"Oliver T. Unke",
"Adil Kabylda",
"Huziel E. Sauceda",
"Alexandre Tkatchenko",
"Klaus-Robert Müller"
] | Dataset containing MD trajectories of AT-AT DNA base pairs from the MD22 benchmark set. {DESC} | [
"C",
"H",
"N",
"O"
] | 4 | 19,999 | 20,001 | 1,200,060 | 0 | 19,999 | 0 | 19,999 | 0 | 19,999 | -50,081.058815 | 0.225768 | 0 | 2023-12-01T23:24:59 | [
[
0,
0,
0
]
] | [
0
] | 2023 | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | CC0-1.0 | {'source-publication': 'https://doi.org/10.1126/sciadv.adf0873', 'source-data': 'http://sgdml.org/', 'other': None} | 10.60732/3e801453 | 10775358422582224270499042887942434282022649429522670162902419769876441891219243980389007507223712799641938009572539669549945113269428991556737039047300460 | DS_eqt5dbhsmm68_0 | MD22_AT_AT__Chmiela-Vassilev-Galindo-Unke-Kabylda-Sauceda-Tkatchenko-Müller__DS_eqt5dbhsmm68_0 |
C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | 4 | 60 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-5.17169,
-3.43289,
-6.40137
],
[
-5.13109,
-4.25209,
-5.25559
],
[
-5.55032,
-5.59133,
-5.12439
],
[
-6.09041,
-6.0203,
-6.34938
],
[
-6.10876,
-5.32937,
-7.61762
],
[
-5.65025,
-3.98432,
-7.52903
],
[
-6.57159,
-7.28838,
-6.67387
],
[
-6.9085,
-7.31889,
-7.99293
],
[
-6.57689,
-6.18493,
-8.66166
],
[
-5.84123,
-3.06359,
-8.55315
],
[
-4.88561,
-3.74247,
-4.33358
],
[
-6.3273,
-8.04092,
-5.97869
],
[
-7.31486,
-8.21874,
-8.36192
],
[
-6.34274,
-3.38866,
-9.39066
],
[
-5.6785,
-2.02976,
-8.54637
],
[
-3.18423,
-0.705965,
-6.64852
],
[
-1.8811,
-0.604322,
-5.9555
],
[
-1.30607,
0.619175,
-6.21565
],
[
-1.91459,
1.58677,
-7.00034
],
[
-3.17846,
1.48529,
-7.4622
],
[
-3.87349,
0.208312,
-7.41888
],
[
-4.90088,
-0.0618749,
-8.05675
],
[
-1.53768,
-1.40168,
-5.18646
],
[
-3.65584,
2.61918,
-8.31747
],
[
-3.6419,
-1.6466,
-6.60931
],
[
-0.384905,
0.719065,
-5.73728
],
[
-1.25868,
2.43001,
-7.19186
],
[
-3.65276,
2.21109,
-9.35097
],
[
-2.88044,
3.33993,
-8.37228
],
[
-4.61129,
3.05766,
-8.08733
],
[
-0.131734,
5.2895,
-4.38714
],
[
0.257383,
4.92108,
-5.61856
],
[
-0.38705,
5.01391,
-6.77547
],
[
-1.60591,
5.60544,
-6.6018
],
[
-2.12246,
6.14307,
-5.29715
],
[
-1.26924,
5.89214,
-4.20517
],
[
-2.55212,
5.98259,
-7.51939
],
[
-3.55667,
6.61774,
-6.80271
],
[
-3.33665,
6.72097,
-5.4991
],
[
-1.50616,
6.08128,
-2.87106
],
[
1.27769,
4.47059,
-5.68451
],
[
-2.6986,
5.7692,
-8.48588
],
[
-4.40774,
7.01686,
-7.32988
],
[
-2.25849,
6.38083,
-2.38759
],
[
-0.700876,
5.86459,
-2.26635
],
[
0.611492,
3.2139,
-2.4674
],
[
0.365553,
1.92719,
-2.83752
],
[
0.292248,
1.11766,
-1.79808
],
[
0.364729,
1.40392,
-0.433598
],
[
0.42965,
2.69503,
-0.0810459
],
[
0.503389,
3.75394,
-1.09506
],
[
0.238085,
4.92052,
-0.898326
],
[
0.169782,
1.60472,
-3.99722
],
[
0.378427,
3.10366,
1.34164
],
[
0.46198,
3.89951,
-3.22649
],
[
0.122168,
0.190704,
-1.99848
],
[
0.206099,
0.5826,
0.223321
],
[
1.15387,
3.80016,
1.6654
],
[
0.464212,
2.25548,
2.07221
],
[
-0.530508,
3.74636,
1.57037
]
] | [
false,
false,
false
] | [
0,
0,
0
] | 0 | 9533625007062018777337543498956362928942200328237045325330141319765260943036980406077871840193930253289671659297092580743505062877109825603336181502732673 | 1 | FHI-aims | DFT-PBE+MBE | null | [
[
0.26490697431833393,
-2.150742470388892,
2.6077350793452942
],
[
-1.35597818332999,
-1.3092230065043702,
-2.0631036164057934
],
[
-0.4729722812437703,
1.9546586653711897,
-2.2590269742390636
],
[
1.340926502866094,
0.6905950366688973,
-0.43903553353116603
],
[
0.06019154441921842,
-1.2563361453872066,
0.966950134416988
],
[
-0.8351145857384044,
2.3418610855099766,
-1.5626818573929473
],
[
0.8988901733450068,
0.21575159434181648,
2.6952828687102013
],
[
1.6299265733115975,
1.8883462776864028,
-0.34012157889287387
],
[
-0.7260625372491926,
-0.09152948138506013,
1.9864315442991545
],
[
-0.32762707963599597,
-0.6879975268452518,
-0.9249606726100436
],
[
0.4637704183960644,
-0.016615650235174702,
0.17313725579766454
],
[
-0.9162358149052442,
0.5394841438065001,
-1.2238954592591729
],
[
-0.4269885518265422,
-0.8150196599908694,
-0.9325927548965478
],
[
0.3975009611741388,
-0.0066618971899364355,
0.5478230609865842
],
[
0.2648948323692418,
-1.021341729939502,
0.8387615068764444
],
[
0.3992884295369213,
-1.6617384799330726,
0.4604443916268889
],
[
-4.164632165277903,
3.6309804934460317,
-3.268105335595478
],
[
0.8939076378068288,
-0.45637683868101325,
-0.18360578412030673
],
[
0.9187769513938189,
-0.643133024949698,
1.1772486926933048
],
[
-0.0005178541287808842,
0.924843589529512,
-0.5035613201352487
],
[
0.5177066908276222,
0.3223934659362333,
-0.08117456701463747
],
[
0.029811737329060322,
-0.10899003782063399,
0.2343166345037385
],
[
2.0255416296070994,
-3.599558863759662,
2.9308149990462735
],
[
0.20548123997399997,
-1.6428577490947542,
-1.2722551079291144
],
[
0.3320814403886649,
0.578880432200189,
0.25520555699369324
],
[
-0.8555087238028534,
0.5457329111785756,
-0.4030069014463971
],
[
-0.14471859030641077,
0.34679574812421415,
0.041445068846576366
],
[
-0.6449239624407925,
0.22191103165985676,
0.09001694144100743
],
[
0.727042565997346,
1.1719842904797728,
0.28676638545358396
],
[
-0.5685467662406778,
0.10288177014519642,
0.22942299537855648
],
[
2.530798486204861,
-1.2254565669995943,
-1.5934530255208084
],
[
1.157457315673074,
-0.4136918166475033,
0.06452318475784867
],
[
-1.4741106751759858,
0.46271233426089,
-0.2933091614501055
],
[
0.7010457857089403,
0.7151608015285835,
1.9306262789894808
],
[
0.9843911770058066,
-1.2723288269057456,
-2.780402268256676
],
[
-2.3511236581031434,
0.5387642996817503,
2.0493138313654047
],
[
-0.5548653914600407,
0.32596796902075925,
1.4398053325802267
],
[
0.20440407563310922,
0.0395320180388978,
0.5146408486818503
],
[
-0.3901715603328605,
0.3274965536832552,
-0.4879112150375246
],
[
3.2293681815810777,
-0.8098940229098194,
-1.414324585128238
],
[
-0.6844806980189138,
0.2082378960589607,
0.11765808854932355
],
[
0.518717074448506,
-0.3427732938463951,
-0.5889886048194173
],
[
-0.3309331589173771,
0.06393343294480061,
-0.01049120774898222
],
[
-3.4123560272208007,
1.4137174876736298,
1.0588993803278057
],
[
-0.23937375630062563,
-0.0860673388577414,
-0.20544264592152844
],
[
0.14952159845444044,
1.8259756870461792,
1.6392195007774946
],
[
0.014745009521110913,
1.925669761913643,
-0.6924423474950626
],
[
0.3881191372952455,
-1.2654512800271114,
3.00144211506917
],
[
-0.2974846910146936,
1.1197045268172177,
-2.287356743317321
],
[
0.8378291786425814,
0.8195512088484814,
1.153788712483084
],
[
-1.1518546734491175,
-2.282829530870099,
-1.9301319282050142
],
[
0.5923449864613233,
0.9810044404911701,
0.25282573497162864
],
[
0.12318484359145418,
-0.5698129980745751,
-0.9551377525144662
],
[
-0.7451644250174039,
0.6133548948011607,
1.5347597108913558
],
[
0.091811781701453,
0.4556223032731429,
0.034553688818797994
],
[
-0.45102137184929,
-2.5615262902288216,
-0.8661806297727893
],
[
0.006263684623817286,
-0.6201760683447239,
0.5512705072466814
],
[
0.5783427173118217,
0.11239498725890856,
-0.3918211308452391
],
[
-0.40966762780552823,
0.42069034937602007,
-0.6683362421367228
],
[
0.45345409807811327,
-0.9284688286156015,
-0.24226137197936615
]
] | null | [] | null | null | null | -50,081.395389 | null | 1.78977 | 6.4194 | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} | MD_8281391655852507181021651 | 2024-08-16T15:18:39 | 6766657537405454773766643962847576837275481481853843095791626647174027410765104988309522302987740879704311449021738657173997086964133632317553978063674006 | PO_6766657537405454773766643 | null | null | null | [
"md22_AT-AT_11574"
] | [
"DS_eqt5dbhsmm68_0"
] | 2023-12-02T04:20:43 | 10378600129050489348325126193116285828177153525824350029780673476861472268408193661471685828699823617497635288281518573986552593060878389795206149453777206 | CO_1037860012905048934832512 | MD22_AT_AT | [
"Stefan Chmiela",
"Valentin Vassilev-Galindo",
"Oliver T. Unke",
"Adil Kabylda",
"Huziel E. Sauceda",
"Alexandre Tkatchenko",
"Klaus-Robert Müller"
] | Dataset containing MD trajectories of AT-AT DNA base pairs from the MD22 benchmark set. {DESC} | [
"C",
"H",
"N",
"O"
] | 4 | 19,999 | 20,001 | 1,200,060 | 0 | 19,999 | 0 | 19,999 | 0 | 19,999 | -50,081.058815 | 0.225768 | 0 | 2023-12-01T23:24:59 | [
[
0,
0,
0
]
] | [
0
] | 2023 | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | CC0-1.0 | {'source-publication': 'https://doi.org/10.1126/sciadv.adf0873', 'source-data': 'http://sgdml.org/', 'other': None} | 10.60732/3e801453 | 10775358422582224270499042887942434282022649429522670162902419769876441891219243980389007507223712799641938009572539669549945113269428991556737039047300460 | DS_eqt5dbhsmm68_0 | MD22_AT_AT__Chmiela-Vassilev-Galindo-Unke-Kabylda-Sauceda-Tkatchenko-Müller__DS_eqt5dbhsmm68_0 |
C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | 4 | 60 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.408951,
-1.65226,
-6.05443
],
[
0.8704,
-1.63114,
-6.6038
],
[
1.36137,
-0.778339,
-7.45883
],
[
0.577436,
0.350039,
-7.56598
],
[
-0.614924,
0.584464,
-6.9038
],
[
-1.12502,
-0.501611,
-6.14134
],
[
0.703699,
1.52195,
-8.33236
],
[
-0.283321,
2.36652,
-8.01755
],
[
-1.16577,
1.82766,
-7.17055
],
[
-2.35864,
-0.397214,
-5.60334
],
[
1.34442,
-2.64678,
-6.55147
],
[
1.35292,
1.60629,
-9.07299
],
[
-0.48685,
3.26894,
-8.53492
],
[
-2.94355,
0.410935,
-5.69803
],
[
-2.56444,
-1.21953,
-4.97572
],
[
-0.557444,
-4.43281,
-4.14733
],
[
0.496665,
-5.15357,
-3.52944
],
[
-0.132768,
-6.06935,
-2.66453
],
[
-1.44865,
-6.03911,
-2.32315
],
[
-2.43681,
-5.21382,
-2.7593
],
[
-2.05541,
-4.27048,
-3.7851
],
[
-2.80149,
-3.565,
-4.4727
],
[
1.6895,
-5.07311,
-3.72183
],
[
-3.93241,
-5.2472,
-2.51029
],
[
-0.343128,
-3.78026,
-4.9461
],
[
0.437754,
-6.69577,
-2.08997
],
[
-1.5568,
-6.92613,
-1.70262
],
[
-4.13776,
-4.17302,
-2.41441
],
[
-4.42938,
-5.70817,
-1.64991
],
[
-4.37131,
-5.53722,
-3.4981
],
[
-4.61152,
3.96291,
-6.22336
],
[
-4.82219,
2.57063,
-6.53348
],
[
-4.90155,
2.09311,
-7.76405
],
[
-4.39666,
2.9563,
-8.70244
],
[
-4.33067,
4.34445,
-8.45133
],
[
-4.54706,
4.81545,
-7.18628
],
[
-4.17612,
2.80623,
-10.0047
],
[
-3.74972,
4.02001,
-10.4879
],
[
-3.882,
5.00525,
-9.61415
],
[
-4.75835,
6.15768,
-6.99711
],
[
-4.9978,
1.9018,
-5.62839
],
[
-4.30873,
1.86184,
-10.4541
],
[
-3.60123,
4.14669,
-11.6707
],
[
-4.38464,
6.72379,
-7.76647
],
[
-4.55194,
6.43326,
-6.01033
],
[
-4.16248,
4.12758,
-3.26619
],
[
-4.00031,
2.86917,
-2.78031
],
[
-4.01332,
2.83494,
-1.35628
],
[
-4.30261,
3.9355,
-0.583417
],
[
-4.50737,
5.25925,
-1.14002
],
[
-4.41201,
5.28093,
-2.58195
],
[
-4.64494,
6.23411,
-3.35564
],
[
-3.97558,
1.97496,
-3.61918
],
[
-5.02241,
6.46815,
-0.453137
],
[
-4.34516,
4.16468,
-4.27625
],
[
-3.9594,
1.83396,
-1.05035
],
[
-4.27924,
3.63783,
0.429308
],
[
-5.68396,
6.29288,
0.34361
],
[
-5.77667,
6.91206,
-1.18541
],
[
-4.31247,
7.02534,
-0.00304829
]
] | [
false,
false,
false
] | [
0,
0,
0
] | 0 | 830236319861539058339967846556530352209380942988449377547542005755514164722231550529506299281059684004784779572202474091687905316873697353563542540216897 | 1 | FHI-aims | DFT-PBE+MBE | null | [
[
1.0740030977163824,
0.8911193259260205,
0.40826176355707106
],
[
-2.313752473361612,
-2.1868300776549656,
-0.19267972286150586
],
[
0.39275866277156996,
2.2296347846152416,
-0.7381828042894084
],
[
0.03457502395791708,
-0.018827089441793253,
-0.29279312861368845
],
[
-0.3586848844906399,
-0.14405815500400473,
0.5550084930029126
],
[
-0.33686146556162727,
0.26186324786555126,
-0.33846116735452014
],
[
1.4676060595908968,
-1.6425672095986206,
0.4636836901882632
],
[
-2.0113659040419956,
-0.8486528589761696,
0.6908855761650313
],
[
0.6557259607224303,
-0.014712659899601068,
-0.06491562989814904
],
[
0.7963253947993237,
-2.65060049605103,
1.2117144824734962
],
[
0.11466336353394861,
0.9667549959494353,
0.2482165643680346
],
[
0.9572018838601345,
0.3829215158017204,
-0.7710831499187885
],
[
0.1609306941906865,
0.9469766281603746,
-0.4192072970226198
],
[
-0.11854314990993467,
0.38436944323096117,
0.09521412929349353
],
[
-0.4100063014569919,
1.2298493507247243,
-0.8413590167000898
],
[
-1.1094662618862876,
1.5496899718643296,
-0.7617078306554802
],
[
-2.162173248177089,
0.33422449440343216,
-0.26634189251640455
],
[
1.006133938701564,
0.32093729932725146,
0.20582164818961965
],
[
-0.24772438178876285,
-1.1673746862351397,
0.5043375375950694
],
[
-0.03951354493063615,
-0.38361447418205186,
0.2928607766157733
],
[
1.7344470729431973,
-0.5148880240740837,
-1.4757064741995276
],
[
1.175804668033415,
-0.4091988618423628,
0.9557101586859542
],
[
0.12126424742969688,
0.030097463409661334,
-0.1509786323455004
],
[
0.3189603298304234,
0.8880751658321989,
-0.8434404936873182
],
[
0.0823237157680032,
-0.4265791946857206,
0.9637281814971738
],
[
0.15794941204752072,
0.3714742596540418,
-0.4960810122123964
],
[
-1.0991629507995067,
0.20286248173944316,
0.44200163823796657
],
[
-0.5402300063935903,
0.06669095631183933,
-0.06894285422739714
],
[
0.6385017386531147,
-0.551968669319481,
-0.08363591355203513
],
[
-0.1906806376716885,
-0.006774947408805282,
0.7709313755551362
],
[
-0.8950481137394143,
-3.9233803096373423,
2.2794558035866332
],
[
-0.06986650964047977,
2.1764443747707736,
0.570758335539608
],
[
1.266006340557039,
-0.6745980187399685,
-0.3823560478868566
],
[
-2.2811773585114867,
1.1047265653299527,
3.068860287403422
],
[
1.715570678515269,
-0.8513414334180064,
-3.091717506569425
],
[
-0.2602106418658997,
1.8895864910579596,
-0.3855181583432879
],
[
0.34096024066231134,
-2.4213171330870336,
-1.3526131288673038
],
[
-0.6259825218570134,
0.9310273107457364,
-3.271756593143907
],
[
-0.15131470415072998,
-0.7318386358887515,
0.3082021292937252
],
[
0.7311144553536116,
0.014220477320329335,
1.120324633502996
],
[
0.17612113978706434,
0.9168342395390724,
-1.220408985305565
],
[
0.4953828501395969,
1.4816213379715688,
0.21588515578183032
],
[
-0.010103532660110916,
-0.20209320253624663,
2.822005789538905
],
[
-0.10496498169658092,
0.03851981312565016,
0.5082489797669029
],
[
-0.303727821053262,
0.1813109557418873,
-0.9350298175357613
],
[
0.4026690950770115,
-0.7014880995687264,
0.9828040508030449
],
[
-0.7312965845899941,
1.1038332647896005,
-0.6728547817631647
],
[
0.3615885448878236,
-1.7862151401797253,
-1.8326971231507714
],
[
-0.07018263395791509,
2.3220436900274057,
-1.998890051349795
],
[
0.42026624843987226,
-3.8514002335727473,
1.194156356804146
],
[
-0.6544423832469728,
1.3767279070464238,
-1.8619592204628916
],
[
-0.009237031135969262,
0.7914946336247978,
1.1330216431250897
],
[
0.45373162834307706,
-1.5836917657327851,
1.3889132202424903
],
[
-3.0141434611016535,
-1.6051049602388978,
-2.5235349988015123
],
[
0.14307552440961727,
0.1570036409414488,
-0.6731626669008589
],
[
-0.07955231588771627,
1.400062131355333,
0.40378138434206173
],
[
-0.3450503429422153,
0.3598067138585482,
1.4382268791982449
],
[
-1.0059127817716709,
-1.1657572051596474,
1.5320364451663984
],
[
1.5509735493397874,
0.46063953009444153,
0.5443756147264871
],
[
2.603741245376049,
2.7014232258225257,
0.68860028788947
]
] | null | [] | null | null | null | -50,080.040295 | null | 1.790786 | 4.624926 | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} | MD_8281391655852507181021651 | 2024-08-16T14:46:49 | 12939938131785413909247684207236226868567940053931544865280009493815696844518503370368760916691145359661710425386750072413088241895702477452198075681046419 | PO_1293993813178541390924768 | null | null | null | [
"md22_AT-AT_1244"
] | [
"DS_eqt5dbhsmm68_0"
] | 2023-12-02T04:20:44 | 10379592144899489092700148649878107631062363243154242321003643069945159869848668398485960452930312614085699334194406840549263194111522637718069110523739474 | CO_1037959214489948909270014 | MD22_AT_AT | [
"Stefan Chmiela",
"Valentin Vassilev-Galindo",
"Oliver T. Unke",
"Adil Kabylda",
"Huziel E. Sauceda",
"Alexandre Tkatchenko",
"Klaus-Robert Müller"
] | Dataset containing MD trajectories of AT-AT DNA base pairs from the MD22 benchmark set. {DESC} | [
"C",
"H",
"N",
"O"
] | 4 | 19,999 | 20,001 | 1,200,060 | 0 | 19,999 | 0 | 19,999 | 0 | 19,999 | -50,081.058815 | 0.225768 | 0 | 2023-12-01T23:24:59 | [
[
0,
0,
0
]
] | [
0
] | 2023 | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | CC0-1.0 | {'source-publication': 'https://doi.org/10.1126/sciadv.adf0873', 'source-data': 'http://sgdml.org/', 'other': None} | 10.60732/3e801453 | 10775358422582224270499042887942434282022649429522670162902419769876441891219243980389007507223712799641938009572539669549945113269428991556737039047300460 | DS_eqt5dbhsmm68_0 | MD22_AT_AT__Chmiela-Vassilev-Galindo-Unke-Kabylda-Sauceda-Tkatchenko-Müller__DS_eqt5dbhsmm68_0 |
C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | 4 | 60 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.697154,
-2.67567,
-4.77621
],
[
0.554501,
-2.82144,
-4.30637
],
[
1.11622,
-3.79532,
-3.56166
],
[
0.197222,
-4.78475,
-3.42174
],
[
-1.16342,
-4.82134,
-3.80766
],
[
-1.60253,
-3.69331,
-4.5176
],
[
0.251733,
-5.98668,
-2.72965
],
[
-0.947914,
-6.61426,
-2.63708
],
[
-1.88948,
-5.96042,
-3.35652
],
[
-2.90518,
-3.506,
-4.92625
],
[
1.18079,
-1.87562,
-4.35741
],
[
1.05037,
-6.34658,
-2.16987
],
[
-1.1255,
-7.61384,
-2.11275
],
[
-3.68125,
-4.15713,
-4.74188
],
[
-3.05782,
-2.71079,
-5.61734
],
[
-0.846388,
-0.113452,
-5.98938
],
[
0.218617,
0.756051,
-6.24459
],
[
-0.0229454,
1.68163,
-7.24131
],
[
-1.36681,
1.95405,
-7.65082
],
[
-2.40044,
1.05373,
-7.42026
],
[
-2.13226,
-0.0481335,
-6.58285
],
[
-3.0592,
-0.803324,
-6.32293
],
[
1.28392,
0.720639,
-5.6255
],
[
-3.76864,
1.34381,
-8.07442
],
[
-0.827176,
-0.97395,
-5.43935
],
[
0.670924,
2.39498,
-7.29757
],
[
-1.4668,
2.75833,
-8.37355
],
[
-4.5275,
0.928666,
-7.45366
],
[
-3.87136,
0.793568,
-8.97539
],
[
-3.86224,
2.40025,
-8.30417
],
[
-4.06784,
5.1923,
-5.97232
],
[
-3.53677,
5.33569,
-7.21488
],
[
-4.24294,
5.29689,
-8.38798
],
[
-5.57281,
5.32503,
-8.26599
],
[
-6.25289,
5.23784,
-7.00727
],
[
-5.41817,
5.19405,
-5.87842
],
[
-6.61806,
5.38596,
-9.20641
],
[
-7.82672,
5.37514,
-8.50768
],
[
-7.61516,
5.24709,
-7.19076
],
[
-5.98436,
5.08194,
-4.60199
],
[
-2.4884,
5.17414,
-7.39748
],
[
-6.45062,
5.30702,
-10.2347
],
[
-8.69056,
5.17713,
-9.08714
],
[
-6.85971,
4.64098,
-4.69193
],
[
-5.39356,
4.60218,
-3.97076
],
[
-2.60634,
3.06809,
-3.98958
],
[
-1.22257,
3.20508,
-3.64952
],
[
-0.705384,
2.163,
-2.88923
],
[
-1.52048,
1.17589,
-2.36314
],
[
-2.84084,
1.02831,
-2.60578
],
[
-3.41771,
2.008,
-3.51179
],
[
-4.62835,
2.00524,
-3.73433
],
[
-0.433156,
4.12972,
-4.00356
],
[
-3.71244,
0.0749064,
-1.85455
],
[
-3.17644,
3.78614,
-4.49851
],
[
0.245298,
2.23749,
-2.5978
],
[
-0.9946,
0.412771,
-1.72018
],
[
-3.94095,
-0.756412,
-2.53731
],
[
-4.61653,
0.644102,
-1.47227
],
[
-3.29259,
-0.161753,
-0.916511
]
] | [
false,
false,
false
] | [
0,
0,
0
] | 0 | 9409279288689086219199695309977553038760349621887331666034532541936567853435541234610531910876832213755213124714817274213226508082190420140429782222589422 | 1 | FHI-aims | DFT-PBE+MBE | null | [
[
-0.38770934651338484,
-1.3006369139320526,
0.3884781920755424
],
[
0.8370746432347111,
1.6855150181017677,
0.8447717716770664
],
[
-1.107814089527675,
-0.8317061671718178,
-0.5885376181388511
],
[
-1.1124236937723078,
-1.0884997176503508,
0.6473696979007859
],
[
-0.6838866097954756,
-0.1823386850043314,
-0.11399729089803547
],
[
-1.2272821957738091,
0.8803737009794534,
-0.7352253724033878
],
[
2.7555806551839765,
-0.8923075023728969,
1.94079949776456
],
[
-1.839396877203413,
-0.07396268289492981,
-1.2471733102330114
],
[
1.7084502926547913,
0.5935461721393698,
0.56432743893115
],
[
0.6113644824321235,
0.9264523977842238,
-0.8846190467513215
],
[
-0.5051441099276203,
-1.0334576605693278,
-0.41147504365610493
],
[
-0.4161410212358088,
0.6049769499275661,
-0.6690864411342031
],
[
0.454971841714634,
1.5111826476006032,
-0.7148225615181588
],
[
0.9554413012417704,
0.2136913657654993,
-0.04550672427432153
],
[
0.08748751326048583,
-0.7954104122070212,
1.179247777883122
],
[
-1.347660948201856,
0.7015141180310667,
-1.3368762955617786
],
[
0.4528903647274055,
-0.8579110951589463,
1.0543634950598035
],
[
-2.681839996501018,
-0.06287014511715808,
0.00891010915666269
],
[
0.7477662712514395,
-1.7403142362009474,
-0.23875278233276914
],
[
0.8918478428715505,
3.423062624473858,
-1.8624058707330677
],
[
0.18760872455137048,
0.6853523165073157,
0.4187051406994509
],
[
-0.25883903525952395,
-1.810819932732922,
0.7203558211758744
],
[
-0.38390067726779575,
-0.13339015180341976,
-0.3128524957960248
],
[
1.8063707756727212,
-0.3066314814504457,
1.0562758520418198
],
[
0.921920848926612,
-0.6964535271058675,
0.7427316987885807
],
[
0.5429532721185476,
0.6697152206407617,
-0.09871838252970047
],
[
-0.007462225091525784,
0.3099514372450751,
0.16790017296958987
],
[
-0.9425578259729042,
0.10851910365227353,
0.8609986193566684
],
[
0.11153247523232578,
-0.6639174399492523,
-1.310454547055147
],
[
-0.23924062850165081,
0.30237095824221244,
0.15605266614290883
],
[
0.04584583156682417,
0.480335506086091,
-0.7683078472691505
],
[
-2.239725611592909,
-1.5705914699444157,
-0.8932138121444191
],
[
0.4955216152720788,
0.757674968992725,
-0.16302951681947525
],
[
-0.8346679354682284,
-0.1799410836996676,
1.114826065128401
],
[
0.38526144284819636,
0.6855734734372085,
-1.7676336216583213
],
[
-0.1657393396722233,
-0.40371937367348393,
1.6391284361593033
],
[
1.4101139306394903,
-0.06812457358679296,
-0.47475020950369456
],
[
2.692789432735917,
-1.0098025418915542,
1.0812449030677815
],
[
-0.9293317742832233,
0.2429231082048892,
-0.44329388853420426
],
[
0.9169339769780436,
1.0095206752162003,
-1.9802955235972204
],
[
0.6530590683325439,
0.36860138777062745,
0.5344148800605207
],
[
-0.4004484193162621,
0.2481506509301057,
1.1412651592765926
],
[
-1.223388099243536,
0.2356925775205043,
-0.06774470403662375
],
[
-1.6251044849578513,
-0.5292458788755701,
0.239253204091782
],
[
0.8170534364638072,
-0.5887631114791343,
0.9879860612191657
],
[
0.820691684781067,
-0.5689847436900738,
0.6152152148584962
],
[
1.368349962172829,
2.031638622615523,
-1.3011269283061293
],
[
-2.2269418737630144,
-0.5416003120768491,
-0.15920480285544292
],
[
1.3096349654914259,
-1.277415436293285,
0.8890942222738628
],
[
0.8599882357357848,
0.941664525432552,
-0.02096918944627476
],
[
-0.8434014659938077,
0.25897389762265477,
0.6290006634884948
],
[
-0.24251071557679454,
0.44216208542239877,
-0.6300847660860095
],
[
-2.254855347443826,
-1.630030647160959,
0.4566283504836366
],
[
-1.2158080538817122,
1.4348574883251688,
-0.8976369507422797
],
[
1.0945316645029233,
-0.08618051916892196,
0.05017703826441543
],
[
0.7343190626318656,
0.15805608774311622,
-0.01980581726682964
],
[
-0.36125854405714,
0.9259710562309273,
-0.45784254539285324
],
[
-0.442764846466617,
-0.16999639375214454,
0.6113471367905633
],
[
0.3203622913095296,
-0.6630848491543611,
-1.0789249235090999
],
[
1.1495130118384853,
-1.0798876066156928,
0.9535115986181939
]
] | null | [] | null | null | null | -50,081.843189 | null | 1.586452 | 3.997663 | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} | MD_8281391655852507181021651 | 2024-08-16T14:54:08 | 7161548270552816612744529269542311010494125859429596184815042514227785762825806426330798575671432006154550545206889737150144294182104811370226382435119196 | PO_7161548270552816612744529 | null | null | null | [
"md22_AT-AT_6853"
] | [
"DS_eqt5dbhsmm68_0"
] | 2023-12-02T04:20:44 | 10382030556636322829369208317595101229826745345202839472349781433730242035453550468569351889156117873774090554927022120941066056677294887273457753115336190 | CO_1038203055663632282936920 | MD22_AT_AT | [
"Stefan Chmiela",
"Valentin Vassilev-Galindo",
"Oliver T. Unke",
"Adil Kabylda",
"Huziel E. Sauceda",
"Alexandre Tkatchenko",
"Klaus-Robert Müller"
] | Dataset containing MD trajectories of AT-AT DNA base pairs from the MD22 benchmark set. {DESC} | [
"C",
"H",
"N",
"O"
] | 4 | 19,999 | 20,001 | 1,200,060 | 0 | 19,999 | 0 | 19,999 | 0 | 19,999 | -50,081.058815 | 0.225768 | 0 | 2023-12-01T23:24:59 | [
[
0,
0,
0
]
] | [
0
] | 2023 | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | CC0-1.0 | {'source-publication': 'https://doi.org/10.1126/sciadv.adf0873', 'source-data': 'http://sgdml.org/', 'other': None} | 10.60732/3e801453 | 10775358422582224270499042887942434282022649429522670162902419769876441891219243980389007507223712799641938009572539669549945113269428991556737039047300460 | DS_eqt5dbhsmm68_0 | MD22_AT_AT__Chmiela-Vassilev-Galindo-Unke-Kabylda-Sauceda-Tkatchenko-Müller__DS_eqt5dbhsmm68_0 |
C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | 4 | 60 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.49477,
-3.27021,
-5.25048
],
[
-0.195007,
-3.29501,
-4.9242
],
[
0.308164,
-3.86038,
-3.81742
],
[
-0.554758,
-4.59921,
-3.19532
],
[
-1.9157,
-4.81333,
-3.57043
],
[
-2.37983,
-4.02374,
-4.70088
],
[
-0.447483,
-5.12482,
-1.92739
],
[
-1.70888,
-5.63679,
-1.65733
],
[
-2.6173,
-5.39066,
-2.54227
],
[
-3.62028,
-4.13096,
-5.2191
],
[
0.440553,
-2.53336,
-5.33747
],
[
0.474095,
-5.14226,
-1.5115
],
[
-1.83665,
-6.12755,
-0.644892
],
[
-4.31216,
-4.3681,
-4.41158
],
[
-3.82048,
-3.33188,
-5.95613
],
[
-1.61956,
-1.1043,
-6.99721
],
[
-0.621756,
-0.132923,
-7.05853
],
[
-1.05711,
0.945488,
-7.83183
],
[
-2.39506,
1.31061,
-7.79334
],
[
-3.38165,
0.408904,
-7.65843
],
[
-3.0221,
-0.882566,
-7.26422
],
[
-3.82322,
-1.76481,
-7.04375
],
[
0.437748,
-0.169872,
-6.49022
],
[
-4.8752,
0.5875,
-8.08063
],
[
-1.47278,
-2.01526,
-6.62433
],
[
-0.357299,
1.65272,
-7.66519
],
[
-2.68444,
2.24292,
-8.20856
],
[
-5.3823,
1.16375,
-7.27502
],
[
-5.24552,
-0.442449,
-8.24105
],
[
-4.87036,
1.14036,
-8.94603
],
[
-3.0249,
4.91213,
-5.47069
],
[
-1.97447,
5.32368,
-6.16976
],
[
-1.79993,
6.50287,
-6.7463
],
[
-2.80562,
7.33448,
-6.49662
],
[
-3.8436,
7.1429,
-5.71101
],
[
-3.99628,
5.81043,
-5.14705
],
[
-2.81354,
8.57847,
-6.99977
],
[
-3.8325,
9.25304,
-6.29614
],
[
-4.53354,
8.49766,
-5.53831
],
[
-5.02755,
5.36128,
-4.42745
],
[
-1.03981,
4.6807,
-6.21625
],
[
-1.99252,
9.0736,
-7.30784
],
[
-4.19183,
10.2407,
-6.69615
],
[
-5.71366,
6.09951,
-4.43628
],
[
-5.47656,
4.42178,
-4.4398
],
[
-2.75083,
2.30546,
-4.36845
],
[
-1.59563,
1.60352,
-4.03939
],
[
-1.75034,
0.191008,
-3.85936
],
[
-3.04513,
-0.316243,
-3.68995
],
[
-4.18385,
0.36435,
-3.85549
],
[
-4.01088,
1.71865,
-4.48211
],
[
-4.93452,
2.31583,
-4.99563
],
[
-0.539673,
2.1905,
-4.00015
],
[
-5.50664,
-0.191487,
-4.06621
],
[
-2.57981,
3.29509,
-4.64828
],
[
-0.917288,
-0.414177,
-3.67344
],
[
-3.10064,
-1.42589,
-3.67605
],
[
-5.88691,
0.0283169,
-5.03763
],
[
-6.08635,
0.40598,
-3.33065
],
[
-5.55878,
-1.19172,
-3.69023
]
] | [
false,
false,
false
] | [
0,
0,
0
] | 0 | 2991351017457649079761910844239528766976021343605838945146760966570114537227177859417544226098738799651609373393106705244976324063410982238735509030828286 | 1 | FHI-aims | DFT-PBE+MBE | null | [
[
2.1016586411838105,
1.29897173234227,
-2.475197032183521
],
[
-0.3447598034460813,
0.6313379886887367,
1.9437048927258997
],
[
1.8218300787132826,
0.545034749105776,
-1.3592391639433143
],
[
-2.408160463963594,
-0.5877744099102007,
0.5499045379738128
],
[
-0.008191999596068866,
1.670237844297589,
-0.4535017985924039
],
[
-0.3274488531689645,
-2.8292215764279636,
1.969354760183101
],
[
-0.2409795290680646,
-0.059353749931858955,
-1.5017292729502736
],
[
1.0368747519566945,
-0.8168756436378147,
3.5367936597739433
],
[
-0.3908827316368303,
-0.6294776686314012,
-0.7794480855612128
],
[
-1.9843240488495857,
1.2756721993164812,
0.7218735648123952
],
[
0.3702440200263819,
0.21282668553372144,
-0.8506302621140367
],
[
-0.18082571141923973,
-0.39488263658062106,
0.71564647949227
],
[
-0.20832245606156685,
0.5022300421455005,
-1.2547360099532747
],
[
1.0102145008786096,
0.5300351055665609,
-2.2359485981431675
],
[
0.019138096794968307,
-1.4686077703910005,
1.5900836346477325
],
[
-1.211701473242326,
1.6266612562878826,
-1.3548680622701346
],
[
-2.2278958840488277,
-1.205483060742981,
-0.20533857207216702
],
[
0.24555357474749917,
0.8146554015181044,
1.1920705434065275
],
[
0.01643408473214292,
-0.5963171383786177,
-1.4220173771602032
],
[
-1.6458585450846754,
0.7604589444631431,
-0.7548736478807467
],
[
2.528868783581285,
-0.4710208965682436,
0.94956112875285
],
[
-1.1249038828748987,
-1.938965196169565,
0.2737844736688634
],
[
1.3300247671454846,
-0.24396124485226942,
0.21406819982839545
],
[
1.682908835457342,
-0.8990853118125595,
2.9769457327757247
],
[
0.461914434749119,
-1.3168290703285344,
1.1042885878805566
],
[
0.10575550931068872,
0.8773121952440717,
-0.3381055817025353
],
[
0.29701982782087927,
1.2920464849493454,
-0.17256354870305968
],
[
-0.1970469217653346,
-0.5315701948446419,
-0.39069453142590166
],
[
-0.2706249650586662,
0.5877310458063002,
0.2027926655321632
],
[
-0.2935233801233744,
1.4018487324360374,
-2.3068185531479073
],
[
-0.07891746540661158,
0.24018336412044972,
0.6190312560017484
],
[
1.7707428279079938,
-0.18243451967395172,
-0.22202594653519334
],
[
0.7010327764777701,
-0.6873470652867428,
-0.37307049231862266
],
[
3.1471671862271133,
-0.3665806205288598,
-2.0169295185724416
],
[
-3.9550794695886755,
0.9387331120088719,
3.541715485566661
],
[
1.1955700265913054,
-0.49785460406193066,
-1.6718293069107406
],
[
-0.7991397251424722,
2.4398899787876576,
0.44740480558398044
],
[
-0.02281858174942726,
0.8743851182307815,
-2.2179351493828614
],
[
-0.15569968233715797,
-3.3173019114707007,
0.6488657594853565
],
[
-1.784059944215866,
0.7408713787312452,
0.46706609029250945
],
[
-1.2788854794155151,
0.13883624961229526,
0.020869235186783894
],
[
0.3766003303761309,
-0.12968035271472403,
-0.3937482316225815
],
[
0.6140660661051305,
-0.626685020340203,
0.8614409332164547
],
[
-0.7118261019386277,
0.13528993319530477,
0.5175202251808496
],
[
1.3424832741961252,
0.3555704745484992,
-0.3223626774224639
],
[
0.19862190601900415,
-1.4850384293589354,
0.3427316643066506
],
[
-0.18614171691641343,
-0.6407263171832152,
-0.2362060085106873
],
[
-0.6856081647203291,
0.7014100441817053,
0.5594012767280426
],
[
1.3705832135237097,
-1.9209734294612089,
-0.5360757252399135
],
[
1.6602380819381122,
1.9105877265770168,
-2.1558247433660416
],
[
0.6494338292464542,
-0.2443497872232187,
1.6643489989878884
],
[
-1.2954375578743715,
0.8485791399995386,
-0.7498304025971076
],
[
1.234424263686237,
0.03621856685985347,
0.19384144720500274
],
[
-0.6580893043850127,
0.7870931770788875,
2.4758388209212496
],
[
-0.6934570675263365,
-0.09270074583141515,
-0.175583424898697
],
[
-0.8970948994435223,
0.982968834397867,
-0.23515616355525393
],
[
0.2398698416492484,
0.5439636557394314,
0.4549458232522937
],
[
-0.3897864870902233,
-0.2260800566088598,
-0.8947272193705499
],
[
-0.6697325662823219,
-0.23396451798006562,
-0.4142702937935372
],
[
-0.20205027207338508,
-1.0605168614032978,
-0.2846241987208946
]
] | null | [] | null | null | null | -50,080.617509 | null | 1.886235 | 5.39144 | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} | MD_8281391655852507181021651 | 2024-08-16T14:12:01 | 2553274635092363971214551396906491494562418879622816998136573540302183287531345212752450852365700543717401643240873682753974077878893809479022270181590836 | PO_2553274635092363971214551 | null | null | null | [
"md22_AT-AT_8671"
] | [
"DS_eqt5dbhsmm68_0"
] | 2023-12-02T04:20:44 | 10403444143928168401431077819842490965621964210604002814546666520809895879040364040203130976397981476218803870837786477745011055520107422777722835719429205 | CO_1040344414392816840143107 | MD22_AT_AT | [
"Stefan Chmiela",
"Valentin Vassilev-Galindo",
"Oliver T. Unke",
"Adil Kabylda",
"Huziel E. Sauceda",
"Alexandre Tkatchenko",
"Klaus-Robert Müller"
] | Dataset containing MD trajectories of AT-AT DNA base pairs from the MD22 benchmark set. {DESC} | [
"C",
"H",
"N",
"O"
] | 4 | 19,999 | 20,001 | 1,200,060 | 0 | 19,999 | 0 | 19,999 | 0 | 19,999 | -50,081.058815 | 0.225768 | 0 | 2023-12-01T23:24:59 | [
[
0,
0,
0
]
] | [
0
] | 2023 | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | CC0-1.0 | {'source-publication': 'https://doi.org/10.1126/sciadv.adf0873', 'source-data': 'http://sgdml.org/', 'other': None} | 10.60732/3e801453 | 10775358422582224270499042887942434282022649429522670162902419769876441891219243980389007507223712799641938009572539669549945113269428991556737039047300460 | DS_eqt5dbhsmm68_0 | MD22_AT_AT__Chmiela-Vassilev-Galindo-Unke-Kabylda-Sauceda-Tkatchenko-Müller__DS_eqt5dbhsmm68_0 |
C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | 4 | 60 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-6.39477,
0.369381,
-7.80767
],
[
-6.9093,
0.673345,
-6.63439
],
[
-8.15042,
0.912234,
-6.31576
],
[
-9.02031,
0.899451,
-7.36963
],
[
-8.58976,
0.668874,
-8.64303
],
[
-7.2641,
0.219351,
-8.85263
],
[
-10.4245,
1.03844,
-7.47869
],
[
-10.7257,
0.841083,
-8.75437
],
[
-9.61698,
0.589701,
-9.49138
],
[
-6.92348,
-0.176863,
-10.0472
],
[
-6.1045,
0.613655,
-5.81735
],
[
-10.9512,
1.24928,
-6.66882
],
[
-11.7011,
0.67304,
-9.2106
],
[
-7.57427,
-0.357519,
-10.8349
],
[
-5.96597,
-0.575987,
-10.1619
],
[
-4.30186,
-1.59003,
-7.6227
],
[
-3.4877,
-1.36052,
-6.56342
],
[
-2.2179,
-1.93264,
-6.67592
],
[
-1.73765,
-2.41169,
-7.88653
],
[
-2.43205,
-2.40156,
-9.06876
],
[
-3.7992,
-1.96702,
-8.93158
],
[
-4.52687,
-1.83485,
-9.94747
],
[
-3.89636,
-0.745208,
-5.58505
],
[
-1.84099,
-2.49579,
-10.4206
],
[
-5.13545,
-0.925728,
-7.6557
],
[
-1.57808,
-1.48539,
-6.04331
],
[
-0.697535,
-2.72015,
-7.75357
],
[
-1.77376,
-1.51165,
-10.833
],
[
-2.72661,
-2.8028,
-11.1295
],
[
-0.982688,
-3.13404,
-10.7273
],
[
1.84113,
2.19028,
-2.0617
],
[
2.41787,
1.77955,
-3.23875
],
[
3.37388,
2.36913,
-3.88197
],
[
3.84279,
3.51977,
-3.26838
],
[
3.44882,
3.93141,
-1.9704
],
[
2.37584,
3.27615,
-1.40546
],
[
4.82009,
4.41048,
-3.70235
],
[
4.87185,
5.3514,
-2.77928
],
[
4.25704,
5.07293,
-1.64915
],
[
1.73799,
3.76639,
-0.303619
],
[
2.01629,
0.874272,
-3.61226
],
[
5.3761,
4.1877,
-4.53262
],
[
5.52971,
6.23251,
-2.88807
],
[
2.31297,
4.29646,
0.322304
],
[
0.883562,
3.26896,
-0.159707
],
[
-0.814725,
1.38814,
-2.75006
],
[
-1.329,
0.720957,
-3.81054
],
[
-2.62958,
0.277722,
-3.61913
],
[
-3.38279,
0.500938,
-2.55054
],
[
-2.90399,
1.12254,
-1.42781
],
[
-1.49694,
1.66208,
-1.50788
],
[
-0.901972,
2.13718,
-0.539141
],
[
-0.757742,
0.479908,
-4.89669
],
[
-3.68128,
1.18602,
-0.155895
],
[
0.202789,
1.75606,
-2.65813
],
[
-3.11756,
-0.141736,
-4.43684
],
[
-4.31207,
-0.089804,
-2.38585
],
[
-2.99186,
0.99107,
0.661104
],
[
-4.54692,
0.549093,
-0.158467
],
[
-4.01354,
2.26952,
0.0790901
]
] | [
false,
false,
false
] | [
0,
0,
0
] | 0 | 5739169164989675891965759178503355182218086436673009018484245559535222707232067149936587109469933651134892026116683739428549990251031170833572561156304393 | 1 | FHI-aims | DFT-PBE+MBE | null | [
[
0.29790142005317827,
-1.4022563550127027,
-2.4008883037394644
],
[
1.5371143817331576,
-0.1482241444657347,
2.027865945576171
],
[
-2.3097629758027574,
0.6101979880371975,
0.8129208373620809
],
[
0.8469052855889757,
0.37292739077575066,
1.3003246923839684
],
[
0.20497908365083112,
-0.8488479974437222,
-0.07937235485652881
],
[
-0.695681646056437,
1.878884230215293,
1.2783390917063677
],
[
2.5581308808934056,
-0.0001716802219066046,
1.8718765910249573
],
[
0.901539720093333,
-1.0026257826960059,
-2.961325982550731
],
[
-2.4447727768868646,
0.1542461175744101,
-1.1250469844177706
],
[
1.936493442247231,
-1.4029241622127722,
-2.3501739842277205
],
[
-1.3227872982044757,
0.3706759265012319,
-0.7083569736265803
],
[
-1.1148607564115212,
0.20857353422315128,
0.69005732178053
],
[
-0.09502419451840895,
0.46673652310286495,
0.4833709933591326
],
[
0.20512825616824915,
0.4380771868349629,
1.1811297799924079
],
[
-0.58625666627368,
0.04984703743373191,
0.08724510791968151
],
[
0.3458595171210004,
-0.11541919986493594,
-2.141956902938632
],
[
0.21367748925225113,
-0.8417666392767554,
-0.4808645481536783
],
[
-1.2831958713432343,
0.21061815172206422,
-0.5026897016468468
],
[
0.6155577912793108,
0.28941896768918324,
0.26626687261665655
],
[
0.9547214571170206,
-0.06264681998207,
1.9801914497478588
],
[
-1.604155286363475,
0.873023485368303,
-0.9098179275279562
],
[
0.30446414353749407,
-0.007904625679519637,
1.2625545578865518
],
[
-0.31935234132968476,
0.12337564564861679,
0.2480422406703542
],
[
-2.3223082110611992,
-1.6248659823863982,
-2.314103722603207
],
[
0.07198484611602375,
-0.2178404432267081,
-0.12023998729556488
],
[
0.862429634785388,
0.04932233177653473,
0.6665453046456283
],
[
0.018608664450445966,
0.05491846938490629,
-0.5336906995253808
],
[
0.7961389291525512,
1.155410529968966,
-0.10903817197596365
],
[
1.2952987927418897,
-0.11773571029530563,
1.1073587664367188
],
[
-0.29513912663471054,
0.39591470225345515,
0.9066957120471135
],
[
0.6616234788529111,
0.5553120417302166,
-0.2115214260063136
],
[
-0.5019091477766361,
1.1769624896075608,
2.3254824634667224
],
[
2.127273817357891,
2.020962380235197,
-0.9687280626769122
],
[
-0.8209128417109602,
-2.215337639559216,
0.43420043594624985
],
[
3.1417943737538296,
1.3907475218374854,
-1.9954079138065772
],
[
-1.5963237291990278,
-0.6760680618621987,
0.1931432851322032
],
[
-1.6092245501094542,
-2.716591989366953,
-2.0632727364110055
],
[
2.141349805484024,
1.8457367091936796,
2.327208354801966
],
[
-2.162199266639429,
-0.008661893025935695,
-0.1260538127055174
],
[
0.9783809122051843,
-0.7434428700925504,
-1.6805281461531998
],
[
-0.45412190527818247,
-0.9901802848765356,
-0.6974032009812905
],
[
-0.18363657263407612,
0.6803003984028965,
0.22309703990153795
],
[
-0.24004936903939686,
-0.4828289420603751,
0.060952150801634825
],
[
-0.34497835852974035,
0.3363567073922244,
0.5784728096235234
],
[
-0.9435205090794974,
-0.29578611906490737,
1.095980025573203
],
[
0.8844672723876695,
1.4000838134072833,
1.867453452427097
],
[
-0.4193655760018569,
-0.464988949715671,
-1.1997589990281028
],
[
0.2986403443836444,
0.08235537156385063,
-1.1325749928549136
],
[
-0.354746556574388,
-0.46160221320103473,
2.8823512765269705
],
[
0.9232477905059702,
0.6783273316754195,
-0.7296053845378709
],
[
-1.1718411889369007,
-1.4530140386283472,
0.014087566341874018
],
[
0.02518895039684149,
0.4252002161816818,
-0.31748725122092025
],
[
0.09190241267860523,
0.06353404954787614,
0.7317562440913404
],
[
0.5963691753032982,
2.4634757148991904,
0.12353175642265893
],
[
-1.1549898981611302,
-0.6719571448124224,
-0.23238736552120107
],
[
0.44298600339651006,
-0.14417306987934128,
-0.1692184417281679
],
[
0.2782978096028371,
0.49794566868012197,
-0.8485010846125175
],
[
0.03094961141541189,
-0.4429946762172902,
0.44661991530337974
],
[
-0.45294240165208627,
-0.4618667342348283,
0.06721262648176347
],
[
0.21464537605131234,
-1.2967471538121695,
-0.43231496470865205
]
] | null | [] | null | null | null | -50,081.620438 | null | 1.722227 | 3.973248 | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} | MD_8281391655852507181021651 | 2024-08-16T14:15:01 | 6384986893828776693030956593515634274074413175586669218292154566105586670700716092622763143674149120007867742299204361232691649656962974704482633352963245 | PO_6384986893828776693030956 | null | null | null | [
"md22_AT-AT_18764"
] | [
"DS_eqt5dbhsmm68_0"
] | 2023-12-02T04:20:43 | 10408842058113206858216995765987712645048963594645152287613820051978383574227299240201690807006218200977373075788943289107225347407347804158774842081668737 | CO_1040884205811320685821699 | MD22_AT_AT | [
"Stefan Chmiela",
"Valentin Vassilev-Galindo",
"Oliver T. Unke",
"Adil Kabylda",
"Huziel E. Sauceda",
"Alexandre Tkatchenko",
"Klaus-Robert Müller"
] | Dataset containing MD trajectories of AT-AT DNA base pairs from the MD22 benchmark set. {DESC} | [
"C",
"H",
"N",
"O"
] | 4 | 19,999 | 20,001 | 1,200,060 | 0 | 19,999 | 0 | 19,999 | 0 | 19,999 | -50,081.058815 | 0.225768 | 0 | 2023-12-01T23:24:59 | [
[
0,
0,
0
]
] | [
0
] | 2023 | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | CC0-1.0 | {'source-publication': 'https://doi.org/10.1126/sciadv.adf0873', 'source-data': 'http://sgdml.org/', 'other': None} | 10.60732/3e801453 | 10775358422582224270499042887942434282022649429522670162902419769876441891219243980389007507223712799641938009572539669549945113269428991556737039047300460 | DS_eqt5dbhsmm68_0 | MD22_AT_AT__Chmiela-Vassilev-Galindo-Unke-Kabylda-Sauceda-Tkatchenko-Müller__DS_eqt5dbhsmm68_0 |
C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | 4 | 60 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-6.84327,
-1.45406,
-7.45953
],
[
-7.5228,
-0.890741,
-6.47188
],
[
-8.8104,
-0.619312,
-6.47246
],
[
-9.43509,
-0.861478,
-7.64183
],
[
-8.81955,
-1.40337,
-8.77769
],
[
-7.40125,
-1.74587,
-8.6418
],
[
-10.7833,
-0.653768,
-8.01835
],
[
-10.85,
-1.16766,
-9.32208
],
[
-9.72049,
-1.6025,
-9.76948
],
[
-6.70119,
-2.15987,
-9.6924
],
[
-6.93772,
-0.611849,
-5.60906
],
[
-11.4468,
-0.563179,
-7.25755
],
[
-11.8198,
-1.16299,
-9.83979
],
[
-7.00337,
-2.02113,
-10.6928
],
[
-5.69118,
-2.14851,
-9.56906
],
[
-3.87303,
-1.59059,
-7.22953
],
[
-3.62731,
-0.649979,
-6.30388
],
[
-2.31499,
-0.275516,
-6.34301
],
[
-1.63092,
-0.261137,
-7.52174
],
[
-2.20576,
-0.563058,
-8.72455
],
[
-3.34664,
-1.37353,
-8.54453
],
[
-3.93042,
-1.91566,
-9.51492
],
[
-4.44822,
-0.229402,
-5.45148
],
[
-1.28699,
-0.635801,
-10.021
],
[
-4.84353,
-1.79119,
-7.262
],
[
-1.90109,
0.39265,
-5.61622
],
[
-0.553178,
-0.0092763,
-7.52813
],
[
-0.40151,
-0.077584,
-9.77969
],
[
-1.8857,
-0.309687,
-10.9084
],
[
-1.19589,
-1.73168,
-10.2694
],
[
1.63163,
3.43284,
-3.23788
],
[
2.14385,
3.63322,
-4.46939
],
[
3.40975,
3.9174,
-4.78762
],
[
4.17512,
3.981,
-3.65017
],
[
3.79223,
3.49269,
-2.37669
],
[
2.43374,
3.22768,
-2.12743
],
[
5.59066,
4.32454,
-3.45434
],
[
5.81298,
4.21199,
-2.11505
],
[
4.78768,
3.68958,
-1.47982
],
[
1.99204,
2.73599,
-0.937535
],
[
1.41505,
3.5982,
-5.30589
],
[
6.1834,
4.64467,
-4.19349
],
[
6.70747,
4.54989,
-1.66029
],
[
2.63877,
2.98516,
-0.217001
],
[
0.970406,
2.65417,
-0.747054
],
[
-1.22193,
2.4446,
-2.65714
],
[
-1.813,
1.85379,
-3.72194
],
[
-2.87465,
1.00465,
-3.39212
],
[
-3.36313,
1.04025,
-2.07391
],
[
-2.79615,
1.63342,
-1.04561
],
[
-1.64898,
2.41418,
-1.32106
],
[
-0.909884,
3.05516,
-0.48409
],
[
-1.34845,
1.86473,
-4.89186
],
[
-3.46313,
2.05983,
0.302668
],
[
-0.25784,
2.9095,
-2.89898
],
[
-3.40324,
0.466857,
-4.05545
],
[
-4.25139,
0.435992,
-1.98803
],
[
-2.74053,
2.19891,
1.11332
],
[
-4.26319,
1.45524,
0.699111
],
[
-3.80579,
3.0466,
0.232821
]
] | [
false,
false,
false
] | [
0,
0,
0
] | 0 | 5358550540074893633116822316112570890959993224194514192986589644207974522246115892889672062697873397014484436574508829112694135334337684129366454598584151 | 1 | FHI-aims | DFT-PBE+MBE | null | [
[
1.7432152947518973,
-0.7060066391951682,
-0.8201973339966003
],
[
-0.46498027689489096,
-0.3042828815831896,
-0.2521258383346731
],
[
-1.5572916992781036,
0.8889511207309909,
0.26843117504233516
],
[
0.21408164270060465,
-0.17163208775127495,
-0.17407435408295632
],
[
1.4076638587691068,
-0.488084671453127,
1.2206474878770186
],
[
-2.898513078050722,
1.6584991813716983,
-0.34488729391154904
],
[
2.0523189637657158,
-0.5820373389641523,
0.5457459204097458
],
[
-1.9457950425339083,
0.4896804704766688,
0.9140329184270939
],
[
0.38873577485271193,
-0.2418351028380233,
-1.520397519679479
],
[
0.42736668681255535,
-0.3260425552794683,
-1.6721545376899951
],
[
0.14833559021275924,
-0.025286389538306118,
0.45817644899288784
],
[
-0.5834423359305314,
0.16511099380670372,
-0.45360153603137526
],
[
0.46454229944549497,
-0.07401255161441549,
0.03465277579621085
],
[
-0.11547513955896771,
-0.2563746532348532,
1.7754434967708181
],
[
0.6531718150026854,
-0.17614499004420966,
-0.072588040801281
],
[
0.8394163048453431,
0.6521093944571209,
-1.6697044658196114
],
[
-0.2800059216554815,
0.6915967474690011,
2.1509766365499554
],
[
1.7553789258960135,
1.3505706795735857,
0.8646845681882189
],
[
0.8652656471804867,
0.42261268010193337,
-0.7958787445291476
],
[
2.4019854155681495,
-0.7464523389032514,
-0.03271630837242596
],
[
-2.020385637653319,
-1.1133169943126604,
-1.9500187062538263
],
[
0.4281732591451064,
0.04057648584544749,
0.7744395315606944
],
[
1.0382147027672228,
-0.5874838704140668,
-0.4516544877662386
],
[
-3.3133861328884775,
-1.2619517968423333,
0.6962063517136341
],
[
-2.2143576108110623,
-0.6982401281865719,
-0.1923015878754927
],
[
-0.5928610192977404,
-0.24165774365306986,
-0.6258090654414111
],
[
-0.574045334615273,
0.3092775590704599,
0.5545401606807862
],
[
0.6740039305165304,
0.12422775029026344,
-0.44355407315760786
],
[
0.6283068378260853,
0.4984270102334185,
0.568494729315997
],
[
0.6425823008301605,
0.7809658291977336,
0.4419929654171865
],
[
-0.6810028968860861,
-1.306863999252178,
1.2546883094389842
],
[
-0.12369437181228615,
0.28950959866633547,
0.23144809903071423
],
[
1.1299427917481475,
0.41609028523424507,
1.010526722426694
],
[
1.0998004031268451,
-0.9656101836064594,
-0.44410046086675525
],
[
0.4658128676897823,
1.5444906158066485,
-0.5358415590788503
],
[
-0.7708403109369452,
-0.1451097345235941,
-1.9101063850237203
],
[
-3.2695667058969278,
-0.3081479241638495,
-0.7330181395148477
],
[
-1.0017931919011145,
-0.7947686234692924,
-0.4450718167941286
],
[
0.7996991220827899,
-0.00971056715056374,
1.576111720370961
],
[
-0.5636596317310809,
0.4218134796670454,
-1.3773219952698619
],
[
0.3284644404823164,
0.044885750306465036,
0.4579466192422147
],
[
0.44398771419661376,
0.32818734385839166,
-0.29189809350918017
],
[
0.9078448608004794,
0.1646790873318538,
0.42000476289335165
],
[
0.2019574728910378,
-0.15465547471523167,
0.9549382776365235
],
[
0.5607585731801312,
0.4736357520334493,
0.019029686535216823
],
[
1.3405492351621588,
0.9833634477433624,
-0.3668186894592741
],
[
0.12638511445931794,
-2.041226425987944,
-1.4730525910408114
],
[
0.6431893982847688,
1.7080600157196866,
2.945476402575064
],
[
-0.9995686133710141,
-2.0083997993351947,
-2.731244720074964
],
[
-0.6117460865464488,
2.4001424411523735,
3.0795712210668684
],
[
3.6430530599719573,
1.888528406922785,
0.7411792638689393
],
[
-1.7697194350559398,
-1.4851078119251764,
-1.3975123220459782
],
[
-0.3658044030690392,
0.2873791202416993,
1.0483055297448907
],
[
1.3252763977683697,
-1.6435385655259935,
-0.2358781758851988
],
[
-1.0333839415926966,
-0.3514252998566415,
0.41591552789552577
],
[
-0.6637656655856004,
-0.27274113332901506,
-1.2106997624422224
],
[
-0.51315779632845,
-0.11147133184582594,
0.22454149820246672
],
[
0.46824993032899564,
-0.555927812005605,
-0.130701577361583
],
[
-0.42141452991115996,
-0.6064686751017465,
-0.21863010355873788
],
[
-0.9080746905511524,
1.7386490546111648,
-0.6745936823295784
]
] | null | [] | null | null | null | -50,081.781531 | null | 1.689975 | 4.169859 | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} | MD_8281391655852507181021651 | 2024-08-16T14:17:44 | 2457358205015826482545082136681270871244593613572865345829748289645029455267624035088205288206819436022912110211421040222452917948443233007066127646803410 | PO_2457358205015826482545082 | null | null | null | [
"md22_AT-AT_18000"
] | [
"DS_eqt5dbhsmm68_0"
] | 2023-12-02T04:20:44 | 10436114719213607249745411907341333041708495304797465023792768220204294667957876840954311550936224890076495775596078104972149743254653093938782768831638176 | CO_1043611471921360724974541 | MD22_AT_AT | [
"Stefan Chmiela",
"Valentin Vassilev-Galindo",
"Oliver T. Unke",
"Adil Kabylda",
"Huziel E. Sauceda",
"Alexandre Tkatchenko",
"Klaus-Robert Müller"
] | Dataset containing MD trajectories of AT-AT DNA base pairs from the MD22 benchmark set. {DESC} | [
"C",
"H",
"N",
"O"
] | 4 | 19,999 | 20,001 | 1,200,060 | 0 | 19,999 | 0 | 19,999 | 0 | 19,999 | -50,081.058815 | 0.225768 | 0 | 2023-12-01T23:24:59 | [
[
0,
0,
0
]
] | [
0
] | 2023 | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | CC0-1.0 | {'source-publication': 'https://doi.org/10.1126/sciadv.adf0873', 'source-data': 'http://sgdml.org/', 'other': None} | 10.60732/3e801453 | 10775358422582224270499042887942434282022649429522670162902419769876441891219243980389007507223712799641938009572539669549945113269428991556737039047300460 | DS_eqt5dbhsmm68_0 | MD22_AT_AT__Chmiela-Vassilev-Galindo-Unke-Kabylda-Sauceda-Tkatchenko-Müller__DS_eqt5dbhsmm68_0 |
C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | 4 | 60 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.366465,
-1.19672,
-4.21698
],
[
-1.24636,
-1.24017,
-3.16669
],
[
-0.819324,
-1.1759,
-1.92241
],
[
0.506963,
-0.91184,
-1.7981
],
[
1.40007,
-0.921521,
-2.78349
],
[
0.916003,
-1.00928,
-4.11143
],
[
1.09428,
-0.906854,
-0.61774
],
[
2.43024,
-0.713568,
-0.905866
],
[
2.73369,
-0.728913,
-2.2108
],
[
1.77023,
-1.25745,
-5.15775
],
[
-2.27889,
-1.50226,
-3.32752
],
[
0.60621,
-0.76595,
0.287894
],
[
3.28035,
-0.775292,
-0.145894
],
[
2.82754,
-1.06019,
-5.0121
],
[
1.32675,
-1.12364,
-6.11598
],
[
-1.84017,
-1.20185,
-6.4097
],
[
-3.20075,
-1.23149,
-6.25724
],
[
-3.92254,
-0.812416,
-7.34037
],
[
-3.42348,
-0.211382,
-8.47561
],
[
-2.11623,
-0.184847,
-8.63974
],
[
-1.2384,
-0.768251,
-7.59872
],
[
0.0159215,
-0.748707,
-7.63682
],
[
-3.71643,
-1.55315,
-5.16934
],
[
-1.48533,
0.752519,
-9.6382
],
[
-1.1746,
-1.49839,
-5.58708
],
[
-4.8904,
-0.872417,
-7.10431
],
[
-4.18421,
0.2786,
-9.10651
],
[
-0.452317,
0.741237,
-9.4067
],
[
-1.87492,
1.73588,
-9.63372
],
[
-1.47356,
0.420013,
-10.6895
],
[
-5.1677,
2.66256,
-6.16232
],
[
-5.34461,
3.03914,
-7.47042
],
[
-6.48768,
2.86204,
-8.20923
],
[
-7.38536,
2.10442,
-7.69148
],
[
-7.29759,
1.48069,
-6.36751
],
[
-6.18883,
1.84779,
-5.6707
],
[
-8.49845,
1.66028,
-8.22374
],
[
-9.09789,
0.831358,
-7.2955
],
[
-8.41769,
0.759498,
-6.14444
],
[
-6.1304,
1.57311,
-4.36847
],
[
-4.58957,
3.69897,
-7.82507
],
[
-8.82566,
1.95213,
-9.16535
],
[
-10.0929,
0.422326,
-7.29249
],
[
-6.8842,
0.91108,
-4.14831
],
[
-5.28598,
1.68085,
-3.76967
],
[
-2.77889,
3.60566,
-4.80411
],
[
-1.90771,
4.30581,
-5.54359
],
[
-0.603476,
4.39866,
-5.00475
],
[
-0.199769,
3.5928,
-3.99406
],
[
-1.02175,
2.94359,
-3.18826
],
[
-2.41932,
2.94604,
-3.57916
],
[
-3.29319,
2.24414,
-3.00866
],
[
-2.09416,
4.73857,
-6.70026
],
[
-0.753078,
2.05623,
-1.9556
],
[
-3.61875,
3.23882,
-5.27597
],
[
0.133678,
4.81167,
-5.58763
],
[
0.884201,
3.62828,
-3.87192
],
[
-1.54554,
2.24534,
-1.14674
],
[
0.256636,
2.04045,
-1.6034
],
[
-0.966506,
0.982639,
-2.23465
]
] | [
false,
false,
false
] | [
0,
0,
0
] | 0 | 7695440272870920148887198826713704185877183381650428960546565574732131689507098065737645708938421759092335380818586897498491935090405588217691124764546066 | 1 | FHI-aims | DFT-PBE+MBE | null | [
[
-2.825427217336662,
-0.2124758699331657,
-1.0791720989013331
],
[
2.3909058870215474,
-0.4302079029001223,
0.23771161019811593
],
[
-0.6343908216033385,
0.4515851051999977,
0.6102586977826584
],
[
-4.554748653198809,
-1.7570614531273565,
-0.0981945441545813
],
[
3.9447197851668236,
1.6144195697567452,
-0.9966935732824048
],
[
2.384934649914436,
-1.3015822513970856,
0.6254144520959157
],
[
1.6545487115063544,
1.0441555850016042,
2.608034291662208
],
[
2.5844051914467747,
-0.6334194656759652,
0.19756252096071267
],
[
-2.3473466446534017,
-0.4091763125083345,
0.39690166925823267
],
[
0.8419834597962583,
1.143485401396303,
-0.6798190568496
],
[
-0.41089830107422715,
0.16394319848866074,
-0.5397703468922441
],
[
0.49104210333914744,
-0.2656047027500945,
-0.8307651661171749
],
[
-1.4693926606716012,
0.3901797995126016,
-0.7425972700664888
],
[
-2.5594404768312033,
-0.29190416448372625,
-0.33221933823906874
],
[
0.7026502575532622,
-0.20139981051487615,
0.9553502366235792
],
[
0.10111945296267631,
-0.39774510107909916,
-1.6326801939092852
],
[
0.7889795155985632,
-0.31536371105290817,
2.0115350240472076
],
[
-0.5677228482665664,
-0.22132561625719874,
0.032862098489739755
],
[
-2.114819646717641,
-0.36421120589173145,
0.9955574337602093
],
[
2.0074024249454814,
0.9469766281603746,
-0.6231118181787941
],
[
1.0406907930999465,
0.30477940057285136,
0.9900762110271742
],
[
-0.7622672275957978,
-0.06436447213757251,
-0.40474623565384993
],
[
-0.22632159466758608,
0.06519966477869794,
-1.027837672703811
],
[
0.17868222376343337,
-1.8511528857708637,
-0.7950895178381568
],
[
-0.5200526888486443,
0.802556816529839,
-0.37050767377809757
],
[
-1.0055745417612463,
0.23623723066549573,
-0.31851151135505223
],
[
0.4458697163058995,
-0.19749877572797878,
0.11372453068450075
],
[
1.3991428123526404,
0.45746527768891815,
0.4083107649944787
],
[
-0.5538116437352562,
1.2077813582497126,
0.2816784751429274
],
[
-0.4341960995358598,
-0.264401348866853,
0.060774357975642394
],
[
-1.4264405157580637,
-1.0403785715518625,
-2.035190142724981
],
[
-2.122343318744394,
-0.2662144020509368,
1.6563223033558887
],
[
3.231657806267029,
1.6873623289279331,
-1.373185059757745
],
[
1.8327057959715514,
-1.2252050551969709,
3.413153926732572
],
[
-0.8151150610194509,
1.3296344902103794,
-3.7758773102194745
],
[
2.7376669438626413,
1.8330396995715859,
1.9041958576620694
],
[
-2.679910293877441,
-0.5750947459296674,
-1.7704999889261503
],
[
-0.08370226063100306,
0.07864383791099885,
1.7695026145364368
],
[
-0.5651817117779917,
-0.7487766548723231,
-0.5318217066472654
],
[
-0.3213683385200233,
-1.1258318746983713,
1.208405801345881
],
[
0.6969825691734548,
0.45471599350162056,
-0.7019130677869522
],
[
0.09681339744534741,
-0.45081756056095723,
0.8890161668868417
],
[
-0.3211337387179211,
-0.0791594371063769,
-0.7990833518074014
],
[
0.6332416728499728,
0.22184338365777181,
0.8045602381300463
],
[
-0.4789521911716621,
-0.08131593399335339,
-0.6038971837404413
],
[
0.5895870294532455,
-0.6479464404826639,
1.8647865600372102
],
[
1.5343217334419594,
0.8440128998588061,
-2.8588782870855796
],
[
-0.3378970003627734,
0.14270215947503317,
-0.5301565250574825
],
[
2.1793714517840637,
1.0499056651788228,
0.11922656818740802
],
[
-1.5480421359161074,
-1.4717343222822332,
2.025723758843482
],
[
-1.8563782602908854,
-1.2976144358901813,
-0.31268424307289056
],
[
0.7654544892324915,
1.0235099351345316,
-0.6159957687287068
],
[
-0.3828070345674228,
-0.229385702249202,
1.28361650315107
],
[
-1.876676997326753,
-0.5587117874760232,
-0.8282240296286001
],
[
-0.7616904850139199,
0.11430734424092473,
-0.16437727316870568
],
[
-0.7780821162883442,
-0.12037571694077373,
-0.005410192330845811
],
[
0.038325715396591103,
-0.23953853989544788,
0.28466799646583424
],
[
1.2207775801887202,
0.08539259340104817,
-0.8945060624406569
],
[
0.8235233607657758,
0.5138993225051501,
0.40308235498718414
],
[
0.004632240306869169,
1.1292749845480783,
0.12141298630607593
]
] | null | [] | null | null | null | -50,081.374403 | null | 1.904558 | 4.882893 | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} | MD_8281391655852507181021651 | 2024-08-16T14:47:51 | 5014088567641847026983931692641195848308260228840254265362943963705560929357442996241397502604386569444266343547985732629081338126082581279903399303059908 | PO_5014088567641847026983931 | null | null | null | [
"md22_AT-AT_3616"
] | [
"DS_eqt5dbhsmm68_0"
] | 2023-12-02T04:20:44 | 10436716780476214930617611143005764973991904521014281246169775134961755404157520786544612605052588795099893288538100790889462259240320586882778804289078472 | CO_1043671678047621493061761 | MD22_AT_AT | [
"Stefan Chmiela",
"Valentin Vassilev-Galindo",
"Oliver T. Unke",
"Adil Kabylda",
"Huziel E. Sauceda",
"Alexandre Tkatchenko",
"Klaus-Robert Müller"
] | Dataset containing MD trajectories of AT-AT DNA base pairs from the MD22 benchmark set. {DESC} | [
"C",
"H",
"N",
"O"
] | 4 | 19,999 | 20,001 | 1,200,060 | 0 | 19,999 | 0 | 19,999 | 0 | 19,999 | -50,081.058815 | 0.225768 | 0 | 2023-12-01T23:24:59 | [
[
0,
0,
0
]
] | [
0
] | 2023 | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | CC0-1.0 | {'source-publication': 'https://doi.org/10.1126/sciadv.adf0873', 'source-data': 'http://sgdml.org/', 'other': None} | 10.60732/3e801453 | 10775358422582224270499042887942434282022649429522670162902419769876441891219243980389007507223712799641938009572539669549945113269428991556737039047300460 | DS_eqt5dbhsmm68_0 | MD22_AT_AT__Chmiela-Vassilev-Galindo-Unke-Kabylda-Sauceda-Tkatchenko-Müller__DS_eqt5dbhsmm68_0 |
C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | 4 | 60 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-5.44197,
-3.54586,
-7.27272
],
[
-5.98245,
-3.93023,
-6.16388
],
[
-7.30751,
-4.2506,
-5.97449
],
[
-7.89504,
-4.54802,
-7.07751
],
[
-7.46946,
-4.31717,
-8.39751
],
[
-6.19996,
-3.62039,
-8.40179
],
[
-9.15838,
-5.09572,
-7.24598
],
[
-9.35943,
-5.2731,
-8.56067
],
[
-8.35426,
-4.73062,
-9.40269
],
[
-5.74775,
-3.03601,
-9.60282
],
[
-5.43915,
-3.89003,
-5.24574
],
[
-9.70716,
-5.60757,
-6.55012
],
[
-10.3074,
-5.71376,
-8.89609
],
[
-6.34913,
-3.23811,
-10.4174
],
[
-4.73481,
-2.85766,
-9.7344
],
[
-3.19562,
-1.73783,
-6.96796
],
[
-2.87247,
-1.43462,
-5.72583
],
[
-2.0358,
-0.298424,
-5.62048
],
[
-1.38539,
0.0842766,
-6.77001
],
[
-1.52003,
-0.373617,
-8.03524
],
[
-2.61249,
-1.26307,
-8.19763
],
[
-3.01487,
-1.64896,
-9.26144
],
[
-3.44384,
-1.85625,
-4.74158
],
[
-0.472551,
-0.341574,
-9.12971
],
[
-3.917,
-2.54452,
-7.10993
],
[
-1.84578,
0.083895,
-4.68804
],
[
-0.557475,
0.747692,
-6.50724
],
[
0.474545,
-0.0708949,
-8.64277
],
[
-0.663328,
0.276237,
-9.99141
],
[
-0.223969,
-1.38226,
-9.32493
],
[
-0.0157312,
4.83661,
-4.05366
],
[
-0.690984,
4.57007,
-5.18082
],
[
-1.23811,
5.47051,
-5.99297
],
[
-1.19133,
6.71934,
-5.52165
],
[
-0.418578,
7.20465,
-4.44494
],
[
-0.00249851,
6.1509,
-3.59551
],
[
-1.7755,
7.81243,
-6.13635
],
[
-1.29085,
8.88389,
-5.47911
],
[
-0.726519,
8.57886,
-4.27949
],
[
0.498179,
6.53583,
-2.36256
],
[
-0.627275,
3.5265,
-5.5957
],
[
-2.35651,
7.88962,
-6.98935
],
[
-1.66954,
9.84081,
-5.79323
],
[
0.168213,
7.46002,
-2.21008
],
[
0.693232,
5.86932,
-1.58366
],
[
-0.0536279,
2.74801,
-2.24798
],
[
-0.744198,
1.58933,
-2.43483
],
[
-0.417412,
0.612069,
-1.54532
],
[
0.332811,
0.717205,
-0.296395
],
[
0.875848,
1.94253,
-0.017853
],
[
0.641431,
3.04829,
-1.04688
],
[
1.28494,
4.08529,
-0.90955
],
[
-1.56928,
1.36761,
-3.28106
],
[
1.87032,
2.32821,
1.12537
],
[
0.0515526,
3.49909,
-3.02804
],
[
-1.01624,
-0.13636,
-1.7828
],
[
0.497436,
-0.193383,
0.315828
],
[
2.78376,
2.74598,
0.66922
],
[
2.11027,
1.32688,
1.65592
],
[
1.51059,
2.92242,
1.93474
]
] | [
false,
false,
false
] | [
0,
0,
0
] | 0 | 1778465301218963388183895443548176297188678404987899278612257844021109480502242583164844757474250361878049173989770574281742664280653858053265185970879277 | 1 | FHI-aims | DFT-PBE+MBE | null | [
[
0.4505964036310642,
0.23006868688563634,
-2.37497825165886
],
[
-2.8748926506560686,
-0.007911650664351531,
1.8732165418354858
],
[
2.295756370242866,
-0.5089124505565819,
1.9336400842105723
],
[
-1.5458739307210776,
-0.07585162326083965,
-1.8815641318363496
],
[
1.5936958645026518,
0.9841006375096726,
-0.10257865505893128
],
[
0.08654130851337488,
0.12546406089246934,
-2.6287146328124007
],
[
-0.1266387944671364,
-0.6528379114026508,
0.7690016729315599
],
[
0.9654323907804672,
1.1590401054654458,
-3.160219781501192
],
[
-1.8075676249403776,
-1.1717327786771492,
3.344547577951443
],
[
-0.4557567319952347,
-0.9990699261761573,
1.2396756566685987
],
[
0.7937322213860682,
0.22479387728716818,
0.5242936982101224
],
[
0.26148034282810906,
0.43059210886068155,
0.01592329895229783
],
[
0.4853657421385598,
0.09512479923945831,
-0.18955924194481916
],
[
0.6383412914686825,
0.12195330304067732,
0.536184135499665
],
[
-0.6346379969955719,
0.16322161979975489,
0.19959673107468948
],
[
-0.8695500206458654,
-1.9805730538621842,
-3.4651388144886033
],
[
-0.4749453479712473,
2.6631110400263514,
1.820316671487152
],
[
-0.18993260687940328,
-1.151165184197098,
-1.7030341160776075
],
[
1.9377640104915186,
1.1609958265513625,
1.6136650343488752
],
[
0.2333760670901346,
-0.08997704646541889,
0.28623907795015274
],
[
-0.22489361472613953,
-0.24233335639184111,
2.1079637818909567
],
[
-1.135467378585083,
-1.2107127716733925,
-2.1445414035311074
],
[
-0.1968435441180408,
-1.2518696426854456,
1.2857153257798588
],
[
0.5858360344658442,
0.03342669912252547,
1.9410249911048432
],
[
0.6295904153015428,
1.1257451464905703,
0.2630505570303496
],
[
0.04458783891266795,
0.21357168083873368,
-0.17567492315792724
],
[
0.08022142401090243,
0.2637933841301667,
-0.31562432931735074
],
[
0.0509432819803389,
0.7650902307597264,
-0.12745880967189663
],
[
-0.18189637114454535,
0.03309479027127034,
-0.5308807055926225
],
[
-0.4507048138908156,
-0.3551598164845606,
-0.8832400682472827
],
[
-0.3177934017944585,
1.3031650411894573,
1.1417638464714492
],
[
1.0134364537984237,
-0.047783339729102675,
-1.2285354183765365
],
[
-0.9436983019054899,
-0.3942300068169171,
0.05462012435007021
],
[
0.5367608780815429,
-0.7163793328481901,
-1.2663402441570735
],
[
-2.923200262401329,
-0.016784640148075316,
-0.37275957169365537
],
[
1.2571080264366372,
-0.5165792241262067,
1.0134624722607641
],
[
0.5782386434624602,
-0.4271429280364283,
-0.9340237703252675
],
[
-0.9940396901236885,
0.3076479360458756,
2.795822543603727
],
[
1.591965636757018,
0.009704019170874751,
-1.9978970133704712
],
[
-0.33347299448283496,
-1.7919738931777243,
-1.0998004031268451
],
[
-0.22305541036179338,
0.7538502550286926,
0.6811243163770079
],
[
0.6460340835006477,
-0.5547526447898989,
0.5962911199162773
],
[
0.1694812281978055,
0.6489524876931576,
0.2614629971865488
],
[
0.09610352706449471,
1.0301749979040529,
0.9020817713920904
],
[
-0.12280280583608995,
0.2903573668975921,
-0.8163856292637381
],
[
0.8867915883567412,
1.2823762897795128,
0.8657860164272939
],
[
1.5232725597680883,
0.8477031851007466,
1.5608388829771722
],
[
1.3011269283061293,
-0.3597026400091867,
2.6070108988101537
],
[
-0.36911698696600553,
0.880768314324949,
-1.542469848564881
],
[
-0.2766998423741002,
0.829021929140371,
-0.11874609391618945
],
[
1.1904790807933758,
-1.6279014696594398,
-0.017623822286759596
],
[
-0.516739671310639,
0.8956031742693418,
-0.18606279424731434
],
[
-1.388739763826888,
-0.15231945043810674,
-2.235246099659978
],
[
-0.16235693956797706,
-3.3995766258012967,
-0.9204291237524315
],
[
-0.4712550627293068,
-0.15158226067179664,
0.5491283205139921
],
[
-0.5561793238082285,
-1.6929779803830598,
0.4691172124070075
],
[
-0.30046250402954733,
0.42825478366043956,
-0.5920934746586999
],
[
-0.2531813206236135,
-0.01398527042077252,
0.26834661503972895
],
[
0.04355143682944379,
1.2415663315986647,
-0.7795348137690141
],
[
-0.6452275111680967,
1.0194337093678758,
0.2702520337651211
]
] | null | [] | null | null | null | -50,080.903318 | null | 1.751453 | 4.084847 | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} | MD_8281391655852507181021651 | 2024-08-16T14:29:47 | 2080998633822315977745466435293779739586152327175749652181775946000879991963488858363587131128876579927323580148007765147488587346269956268526367033847969 | PO_2080998633822315977745466 | null | null | null | [
"md22_AT-AT_13240"
] | [
"DS_eqt5dbhsmm68_0"
] | 2023-12-02T04:20:44 | 10451473416422214533432932615444138676628547031137174610119511748139251550997250979934300819028176918063032979644215439584940892314047285398794661239710761 | CO_1045147341642221453343293 | MD22_AT_AT | [
"Stefan Chmiela",
"Valentin Vassilev-Galindo",
"Oliver T. Unke",
"Adil Kabylda",
"Huziel E. Sauceda",
"Alexandre Tkatchenko",
"Klaus-Robert Müller"
] | Dataset containing MD trajectories of AT-AT DNA base pairs from the MD22 benchmark set. {DESC} | [
"C",
"H",
"N",
"O"
] | 4 | 19,999 | 20,001 | 1,200,060 | 0 | 19,999 | 0 | 19,999 | 0 | 19,999 | -50,081.058815 | 0.225768 | 0 | 2023-12-01T23:24:59 | [
[
0,
0,
0
]
] | [
0
] | 2023 | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | CC0-1.0 | {'source-publication': 'https://doi.org/10.1126/sciadv.adf0873', 'source-data': 'http://sgdml.org/', 'other': None} | 10.60732/3e801453 | 10775358422582224270499042887942434282022649429522670162902419769876441891219243980389007507223712799641938009572539669549945113269428991556737039047300460 | DS_eqt5dbhsmm68_0 | MD22_AT_AT__Chmiela-Vassilev-Galindo-Unke-Kabylda-Sauceda-Tkatchenko-Müller__DS_eqt5dbhsmm68_0 |
C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | 4 | 60 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.05762,
-2.08369,
-4.71789
],
[
-1.57215,
-1.73756,
-3.51359
],
[
-1.16696,
-2.0187,
-2.3219
],
[
-0.0493405,
-2.77952,
-2.32843
],
[
0.704056,
-3.21697,
-3.57648
],
[
0.0461508,
-2.87792,
-4.72609
],
[
0.757464,
-3.18331,
-1.28739
],
[
1.71547,
-4.03212,
-1.79945
],
[
1.66497,
-4.10888,
-3.14119
],
[
0.423595,
-3.39999,
-5.9497
],
[
-2.5384,
-1.07006,
-3.49745
],
[
0.495656,
-3.07035,
-0.291812
],
[
2.37911,
-4.54116,
-1.06398
],
[
1.23567,
-3.95348,
-6.01037
],
[
0.0166174,
-3.00684,
-6.8066
],
[
-1.67706,
-0.938178,
-7.16747
],
[
-2.53285,
0.0790811,
-7.0798
],
[
-2.76744,
0.807726,
-8.25559
],
[
-2.68352,
0.175848,
-9.51183
],
[
-1.84518,
-0.916304,
-9.63589
],
[
-1.35451,
-1.49584,
-8.40523
],
[
-0.607315,
-2.49632,
-8.42808
],
[
-3.10137,
0.426755,
-6.0478
],
[
-1.35189,
-1.55299,
-10.9021
],
[
-1.57101,
-1.50248,
-6.24446
],
[
-3.35406,
1.61291,
-7.97995
],
[
-3.25811,
0.732028,
-10.1787
],
[
-1.67457,
-2.56595,
-10.9794
],
[
-0.213089,
-1.48616,
-10.9631
],
[
-1.72856,
-0.935867,
-11.7182
],
[
-4.82833,
3.40474,
-5.59377
],
[
-4.50816,
4.40665,
-6.51185
],
[
-5.1797,
4.79843,
-7.54882
],
[
-6.30453,
4.16856,
-7.58308
],
[
-6.85195,
3.16145,
-6.70792
],
[
-5.97363,
2.73952,
-5.70654
],
[
-7.25194,
4.32188,
-8.5434
],
[
-8.31148,
3.54077,
-8.23799
],
[
-8.16552,
2.79365,
-7.11165
],
[
-6.21001,
1.71873,
-4.8216
],
[
-3.74811,
5.10912,
-6.20203
],
[
-7.14244,
4.83918,
-9.37681
],
[
-9.36963,
3.6014,
-8.74061
],
[
-7.20709,
1.47102,
-4.61337
],
[
-5.60013,
1.7702,
-3.95504
],
[
-2.74089,
4.18037,
-3.40722
],
[
-1.6163,
4.99205,
-3.39788
],
[
-0.701327,
4.87593,
-2.3808
],
[
-0.721541,
3.76168,
-1.61027
],
[
-1.75458,
2.88016,
-1.60759
],
[
-2.81065,
3.02573,
-2.57975
],
[
-3.86271,
2.28471,
-2.63516
],
[
-1.4454,
5.90176,
-4.28989
],
[
-1.74991,
1.86711,
-0.56338
],
[
-3.34433,
4.19252,
-4.23738
],
[
-0.00157175,
5.63457,
-2.41025
],
[
0.171231,
3.70011,
-0.921903
],
[
-0.751846,
1.64811,
-0.297926
],
[
-2.48596,
1.01312,
-0.832848
],
[
-2.2769,
2.33352,
0.359928
]
] | [
false,
false,
false
] | [
0,
0,
0
] | 0 | 1653500130083705417171669081188677147296516688407534145681042811167698813022620880923099961682650680633064772528109868564737022606599165781569891078589904 | 1 | FHI-aims | DFT-PBE+MBE | null | [
[
0.03669179932572064,
-0.1534200313951038,
0.9473278774019694
],
[
-2.7719549408168405,
2.0679083591179794,
-2.023273686973098
],
[
1.7629112707435466,
-1.2020963242283447,
2.3690547150660386
],
[
1.5910246357023754,
0.763373012245263,
-2.292022720897025
],
[
-1.7369448453278715,
-0.43338562443395773,
5.855541677904904
],
[
-0.06152629153727868,
-0.8340651744240101,
-3.4325029898930164
],
[
-1.3846938929329626,
-0.0859576276748729,
0.34396970947301253
],
[
-0.07216003709578214,
0.006504615585088983,
-0.824559762849
],
[
1.227698491171255,
0.19715793387132013,
0.5654765876845157
],
[
-1.2983039251422008,
1.3795075461064519,
1.2649959569361553
],
[
1.6889191002579647,
-1.1295828696857726,
-0.6353144770164211
],
[
0.2897853943671433,
-0.13278045250257745,
-0.7947122501342216
],
[
-0.2900360388876887,
0.15732800443862527,
-1.0313241466574186
],
[
1.0929315290689914,
-0.6493254189867028,
0.0013629034307229145
],
[
-0.006211517606824874,
-0.16909572131412923,
-0.3509044969687954
],
[
0.1380916879483221,
-1.3579295680055163,
-0.581434577919934
],
[
-1.1626002983956845,
1.7137060220475433,
0.8818220620497332
],
[
-0.33628168749247633,
-0.747141828155271,
0.07175761821158465
],
[
1.6558843259064926,
-0.017948532696767237,
2.5094720199065494
],
[
-0.7909612551468203,
0.8262813177738536,
0.08697625047549784
],
[
1.295606677879584,
-0.7991353887320822,
0.5886156735258723
],
[
-0.18350604668133536,
0.04427084731315463,
0.018485033390225374
],
[
0.19610765527484778,
0.02704571459765709,
0.2217323715517863
],
[
0.8345378431565266,
1.6788976558465372,
0.09956224799160601
],
[
0.34539291936303,
0.3737959737768795,
-0.44177180848729347
],
[
-0.022932889527309222,
-0.5083053531019737,
-0.905780729454811
],
[
-0.5579052151434721,
0.518131659045848,
-2.008989551148243
],
[
-0.1165579412333655,
-0.9990742625865474,
-0.23347016719559888
],
[
-1.2172260600792617,
-0.28860068704857905,
0.24432073327360532
],
[
-0.15019591027009466,
-0.18376753222785594,
-0.45879655567866634
],
[
1.6097449193562614,
2.0349950042574285,
-1.0147200312738813
],
[
0.3661920781579105,
-1.076539897794567,
3.0796752949162305
],
[
0.8010043816101977,
1.092779754705339,
-0.9756099459659364
],
[
-2.488236618226429,
-2.275141075248524,
-0.09555800663742524
],
[
-0.8675249169937078,
0.5236302274204433,
-1.3316032205274664
],
[
-0.41383361726725826,
-0.6876029134997564,
0.9243318931034848
],
[
-0.7716165283967658,
-0.2268003343746486,
0.10488822723267686
],
[
-3.117029134016201,
-1.4157035636322768,
0.9688234637054934
],
[
1.5654658328633653,
1.4903201772140275,
-1.1319592225795252
],
[
-0.4050059866362145,
0.17182852714194463,
1.4154954159335538
],
[
0.9875957842840604,
-0.27084959111687124,
0.10750958731346771
],
[
0.12118662568371484,
0.8711761745421377,
-0.95833802338233
],
[
2.3150317144266794,
-0.0698608723069727,
0.5763479685323946
],
[
1.2005482257190936,
0.3317085090951198,
-0.5293586255457116
],
[
-0.5405552371728448,
-0.12932910347312923,
-1.233045285182198
],
[
1.6069869623481836,
-0.9663040092688691,
1.0255393751970794
],
[
-0.5153997205001106,
3.3921353455719547,
-3.528762627731554
],
[
-0.33259270317365286,
0.29123245451430607,
-0.8906249751415537
],
[
1.3953180983886078,
0.38891616952493835,
1.301686325246447
],
[
0.8059782443275959,
0.6387055499414475,
-0.675291844402378
],
[
-3.78797589520774,
-0.8856467760137656,
-0.23130716569303725
],
[
2.801537932497825,
1.505037954077889,
0.20468377410326805
],
[
-0.4518452898234013,
-2.123167236718505,
2.090236536216395
],
[
-3.8933853589693017,
-0.6598368777722066,
1.1687753467911288
],
[
-0.20882851515408676,
-0.15473092825601872,
0.07526750878129866
],
[
-0.19396937131150951,
-0.8553959771327119,
0.1682314747233904
],
[
-1.0664273887649487,
-0.18905491741645525,
-0.4691996042044187
],
[
1.0734306915448946,
-0.9640881035595487,
0.44670664351118095
],
[
1.6350565468030376,
0.7939707239575216,
0.3086821699239048
],
[
0.7735505674307321,
-0.638666522247937,
-0.9570587823172625
]
] | null | [] | null | null | null | -50,080.90032 | null | 1.899671 | 6.123085 | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} | MD_8281391655852507181021651 | 2024-08-16T14:33:10 | 521251258495872408489429510474437083507892777989523118753933832464233015350564991454828154724463027797387353226679435779238865427958212232329995701938320 | PO_5212512584958724084894295 | null | null | null | [
"md22_AT-AT_5258"
] | [
"DS_eqt5dbhsmm68_0"
] | 2023-12-02T04:20:42 | 10454771472232454171571290838537997178950396873733448782652378765193702153480872516573386190347149348593682856074624247920511135628003750811965980856545064 | CO_1045477147223245417157129 | MD22_AT_AT | [
"Stefan Chmiela",
"Valentin Vassilev-Galindo",
"Oliver T. Unke",
"Adil Kabylda",
"Huziel E. Sauceda",
"Alexandre Tkatchenko",
"Klaus-Robert Müller"
] | Dataset containing MD trajectories of AT-AT DNA base pairs from the MD22 benchmark set. {DESC} | [
"C",
"H",
"N",
"O"
] | 4 | 19,999 | 20,001 | 1,200,060 | 0 | 19,999 | 0 | 19,999 | 0 | 19,999 | -50,081.058815 | 0.225768 | 0 | 2023-12-01T23:24:59 | [
[
0,
0,
0
]
] | [
0
] | 2023 | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | CC0-1.0 | {'source-publication': 'https://doi.org/10.1126/sciadv.adf0873', 'source-data': 'http://sgdml.org/', 'other': None} | 10.60732/3e801453 | 10775358422582224270499042887942434282022649429522670162902419769876441891219243980389007507223712799641938009572539669549945113269428991556737039047300460 | DS_eqt5dbhsmm68_0 | MD22_AT_AT__Chmiela-Vassilev-Galindo-Unke-Kabylda-Sauceda-Tkatchenko-Müller__DS_eqt5dbhsmm68_0 |
C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | 4 | 60 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.445301,
-1.10264,
-4.26762
],
[
-1.23786,
-1.58927,
-3.2551
],
[
-0.820683,
-2.17355,
-2.10353
],
[
0.511195,
-2.15195,
-1.97221
],
[
1.37831,
-1.48469,
-2.83647
],
[
0.908393,
-0.981217,
-4.05261
],
[
1.27815,
-2.58131,
-0.941779
],
[
2.58212,
-2.07045,
-1.18707
],
[
2.71811,
-1.42182,
-2.28791
],
[
1.73213,
-0.441039,
-4.99218
],
[
-2.28619,
-1.59156,
-3.62411
],
[
0.913273,
-3.16674,
-0.165431
],
[
3.29178,
-2.35814,
-0.523118
],
[
2.67918,
-0.451983,
-4.82102
],
[
1.29502,
-0.268052,
-5.93352
],
[
-1.41742,
-0.80577,
-7.00866
],
[
-2.77544,
-0.389153,
-7.12935
],
[
-3.29087,
-0.517013,
-8.36636
],
[
-2.37336,
-0.867017,
-9.41209
],
[
-1.04839,
-1.02132,
-9.32934
],
[
-0.461181,
-0.918713,
-8.00552
],
[
0.769418,
-0.873209,
-7.79241
],
[
-3.48577,
-0.0340225,
-6.19892
],
[
-0.187921,
-1.0722,
-10.5079
],
[
-1.09957,
-0.735788,
-6.0699
],
[
-4.17459,
-0.0646348,
-8.35879
],
[
-2.8191,
-0.764382,
-10.3989
],
[
0.686504,
-1.82169,
-10.4458
],
[
0.26031,
-0.0782741,
-10.7218
],
[
-0.787792,
-1.48012,
-11.36
],
[
-5.4845,
2.95018,
-5.76313
],
[
-5.37923,
2.34285,
-7.01603
],
[
-6.35638,
2.16628,
-7.88658
],
[
-7.58056,
2.51556,
-7.31511
],
[
-7.8301,
3.0028,
-6.05674
],
[
-6.70146,
3.16269,
-5.22042
],
[
-8.84973,
2.46414,
-8.01116
],
[
-9.76397,
2.83324,
-6.99192
],
[
-9.23432,
3.12418,
-5.83715
],
[
-6.83588,
3.41302,
-3.89839
],
[
-4.35195,
2.18604,
-7.2564
],
[
-9.01047,
1.91583,
-8.83899
],
[
-10.8241,
2.74977,
-7.21275
],
[
-7.79417,
3.55309,
-3.52909
],
[
-6.01295,
3.49919,
-3.32402
],
[
-2.92322,
3.49943,
-4.53166
],
[
-1.78019,
3.60412,
-5.31339
],
[
-0.607055,
3.12801,
-4.66512
],
[
-0.530232,
2.71873,
-3.32018
],
[
-1.64721,
2.73921,
-2.52
],
[
-2.9113,
2.93243,
-3.18387
],
[
-4.00972,
2.84125,
-2.6042
],
[
-1.81324,
4.17591,
-6.40909
],
[
-1.73213,
2.17223,
-1.10848
],
[
-3.83724,
3.47921,
-5.06325
],
[
0.269878,
3.19436,
-5.17514
],
[
0.458148,
2.55628,
-2.9308
],
[
-2.35068,
2.91166,
-0.517361
],
[
-0.804685,
2.24183,
-0.533523
],
[
-2.02017,
1.19678,
-1.14335
]
] | [
false,
false,
false
] | [
0,
0,
0
] | 0 | 11722503290689924814882601868948931015721637381860606000112663639077994471127163693712815297857098490733802382607805452433788552546260091464616101424053109 | 1 | FHI-aims | DFT-PBE+MBE | null | [
[
0.5198315319187513,
0.38340589284229,
0.6933269752146347
],
[
1.16738335905592,
-0.5230187935554449,
-1.2326419990159225
],
[
-1.112120145045004,
0.11858304488552321,
-0.7489197564151953
],
[
-0.5161065553936903,
0.9686716893418416,
-0.7561658981769843
],
[
2.109225677314464,
0.5481222733034984,
0.38316262021940767
],
[
-0.6547806232573974,
-0.21681184668218598,
-0.16680045929467083
],
[
0.4362298760087976,
-0.20192625073622936,
0.8131289850608036
],
[
-2.808627963485572,
-0.9639146471439464,
-0.27678136688943333
],
[
-1.724139425446026,
0.11721794289473256,
-1.3960856430276485
],
[
-4.0861908377321186,
0.1496122294315927,
-0.6926504951937854
],
[
0.27873275156496014,
-0.11218770684226373,
1.0627110850606678
],
[
0.5832775523357092,
0.6726899981683424,
-0.5723801530254902
],
[
2.4651885970032636,
-0.5116617347438797,
1.9333105170209275
],
[
2.5087912034753104,
-0.03612273219023316,
0.1874539147004454
],
[
0.9381650422477741,
-0.3530410463679776,
0.6647630399753139
],
[
-1.2549268120104373,
0.6379163232504567,
-0.8547715340365434
],
[
0.804907150961251,
-0.9097311993201551,
1.278222008625836
],
[
3.181949533965779,
-1.2145158035854746,
-1.2758283100905232
],
[
-2.900113213484654,
1.5259004244644643,
-0.5770071029116834
],
[
0.266303298463933,
-0.07710397858148879,
1.2934037814014336
],
[
0.5804025122470999,
0.3128945589768084,
-0.0019637130902656337
],
[
-0.9702804975965534,
-0.07437377459990743,
0.27572892008776595
],
[
0.5018354288000051,
0.17794199850985024,
0.5378059529855472
],
[
1.2606985742396062,
-1.5846067483250874,
-1.514547702063289
],
[
0.7469553625084984,
-0.04674173395341043,
1.9170749965205454
],
[
-1.2754467059761982,
0.23011205098953694,
-1.2307643333170268
],
[
-0.1833547059587223,
-0.25926617168294475,
-0.11311309681950238
],
[
-1.0520044878076114,
1.0443463870587668,
0.3609857838436053
],
[
-0.21676414616789536,
-0.39282284164534276,
-0.12349576421642142
],
[
0.36592929168827293,
0.7128104670971712,
0.1683533278553511
],
[
0.13530944704206005,
-0.9790834106883738,
-0.7199872262927194
],
[
-1.00365351195845,
2.3312542256958917,
1.938288716148716
],
[
-1.4962437138068487,
-0.17559513320675013,
0.7035132032208841
],
[
0.18832986959923737,
-0.5141248158454332,
-3.062659220545637
],
[
-1.3335676144341633,
-0.32037530054069974,
0.07911173659208624
],
[
0.13688269673157355,
-0.36774754856482483,
0.38627963200778226
],
[
1.5342133231822084,
0.6390524627726523,
3.0510463135210584
],
[
0.24031389007319048,
-0.9903580777025282,
-1.244085786035289
],
[
1.1379694873801476,
0.4339662697851867,
-0.1017105056988414
],
[
-1.1407404536193955,
0.39447067759356536,
-0.516739671310639
],
[
0.6645895835597115,
-0.40046359675262727,
-0.5962087281188662
],
[
-0.17804390415401664,
-0.047547872644922454,
-0.29472716764765483
],
[
-0.09841613472551333,
0.22735539490457624,
0.1617901707299963
],
[
1.0395936812712618,
-0.04689480924017952,
-0.2698751997022249
],
[
0.4697763467862965,
-0.1331802695405409,
0.413013168421459
],
[
1.1617373527280626,
-1.4231144889888883,
1.1188892816638862
],
[
-0.45998039571515253,
0.8998702020931603,
0.13787703563401418
],
[
0.059480373115248696,
-0.18951934696923062,
0.5176286354406011
],
[
-1.4615567670967642,
1.2050927838078758,
-0.6476602373969199
],
[
1.037564241208714,
-1.456726005922238,
-0.42104766959216094
],
[
-2.1511327473239974,
1.8027758914593621,
-0.9044451150546727
],
[
0.508695630037079,
-0.26339530165635927,
-0.28737261562611427
],
[
0.7069042761459104,
-0.9699509304069089,
0.499706251298486
],
[
1.092610634700127,
4.669793620847083,
0.2698175254440371
],
[
0.08095471100786146,
-0.036749863860843536,
0.535386235987894
],
[
-0.24315250431452337,
0.1162413832748912,
-0.14512708016515433
],
[
0.491076794622268,
-0.3061306260503939,
0.00589110024310339
],
[
-0.24281816707344978,
-1.2583655854497544,
-0.4743209048750788
],
[
0.6147512189467599,
-0.17823470621117926,
-0.4294867578522553
],
[
-1.452415613994519,
-2.7846736324908843,
0.261694995142417
]
] | null | [] | null | null | null | -50,081.792024 | null | 1.622772 | 4.803496 | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} | MD_8281391655852507181021651 | 2024-08-16T14:24:15 | 10185300448696408763233295184779359149760698774242114566563851008570681105885355622180325625686675182955336956098928209955826323172358800040436101396615204 | PO_1018530044869640876323329 | null | null | null | [
"md22_AT-AT_4157"
] | [
"DS_eqt5dbhsmm68_0"
] | 2023-12-02T04:20:43 | 10460909831810481021467062870079883633394230018029145649497846240545795752488816880033681976258005582649894846091918313066195205831363892071506259764942575 | CO_1046090983181048102146706 | MD22_AT_AT | [
"Stefan Chmiela",
"Valentin Vassilev-Galindo",
"Oliver T. Unke",
"Adil Kabylda",
"Huziel E. Sauceda",
"Alexandre Tkatchenko",
"Klaus-Robert Müller"
] | Dataset containing MD trajectories of AT-AT DNA base pairs from the MD22 benchmark set. {DESC} | [
"C",
"H",
"N",
"O"
] | 4 | 19,999 | 20,001 | 1,200,060 | 0 | 19,999 | 0 | 19,999 | 0 | 19,999 | -50,081.058815 | 0.225768 | 0 | 2023-12-01T23:24:59 | [
[
0,
0,
0
]
] | [
0
] | 2023 | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | CC0-1.0 | {'source-publication': 'https://doi.org/10.1126/sciadv.adf0873', 'source-data': 'http://sgdml.org/', 'other': None} | 10.60732/3e801453 | 10775358422582224270499042887942434282022649429522670162902419769876441891219243980389007507223712799641938009572539669549945113269428991556737039047300460 | DS_eqt5dbhsmm68_0 | MD22_AT_AT__Chmiela-Vassilev-Galindo-Unke-Kabylda-Sauceda-Tkatchenko-Müller__DS_eqt5dbhsmm68_0 |
C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | 4 | 60 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-6.98593,
-1.63979,
-7.3507
],
[
-7.59163,
-1.09447,
-6.26539
],
[
-8.69181,
-0.392805,
-6.20601
],
[
-9.13848,
-0.125293,
-7.47167
],
[
-8.56924,
-0.580879,
-8.71277
],
[
-7.46854,
-1.45056,
-8.56665
],
[
-10.2002,
0.625255,
-7.83479
],
[
-10.2086,
0.814138,
-9.22779
],
[
-9.21223,
0.0939923,
-9.78363
],
[
-6.92695,
-1.98158,
-9.65992
],
[
-6.97924,
-1.28961,
-5.34385
],
[
-10.5948,
1.25021,
-7.12038
],
[
-10.6342,
1.73763,
-9.68311
],
[
-7.38733,
-1.78703,
-10.5852
],
[
-6.02624,
-2.40734,
-9.64314
],
[
-4.29749,
-1.23123,
-7.66285
],
[
-3.83867,
-0.30178,
-6.7635
],
[
-2.57883,
0.240621,
-7.07609
],
[
-1.78477,
-0.375904,
-8.08368
],
[
-2.25935,
-1.29775,
-8.97909
],
[
-3.66776,
-1.63756,
-8.88468
],
[
-4.32595,
-2.16749,
-9.70806
],
[
-4.38251,
-0.0511713,
-5.66778
],
[
-1.3889,
-2.21782,
-9.71894
],
[
-5.2991,
-1.49271,
-7.43638
],
[
-1.97948,
0.650811,
-6.31048
],
[
-0.751573,
0.0303025,
-8.15361
],
[
-0.338924,
-1.95975,
-9.66969
],
[
-1.47376,
-2.33762,
-10.8662
],
[
-1.50549,
-3.26138,
-9.23135
],
[
1.58298,
2.77166,
-2.58123
],
[
1.99137,
2.602,
-3.90456
],
[
3.10146,
3.0403,
-4.44471
],
[
3.85373,
3.69309,
-3.48889
],
[
3.60993,
3.85652,
-2.10252
],
[
2.34685,
3.42534,
-1.75728
],
[
5.07063,
4.19693,
-3.65483
],
[
5.49531,
4.72832,
-2.4513
],
[
4.62483,
4.49496,
-1.49467
],
[
1.89804,
3.62476,
-0.487595
],
[
1.33842,
2.03804,
-4.53865
],
[
5.80978,
3.84397,
-4.26104
],
[
6.46474,
5.27181,
-2.31309
],
[
2.17103,
4.51719,
-0.0160166
],
[
0.938291,
3.44293,
-0.243034
],
[
-0.776055,
1.59019,
-2.55525
],
[
-1.35671,
1.14188,
-3.75325
],
[
-2.69216,
0.900257,
-3.58211
],
[
-3.3968,
1.00998,
-2.40165
],
[
-2.77519,
1.45938,
-1.22645
],
[
-1.34701,
1.75278,
-1.26493
],
[
-0.740528,
2.04466,
-0.318233
],
[
-0.68472,
0.863493,
-4.78051
],
[
-3.54597,
1.84603,
0.0200207
],
[
0.141518,
1.98504,
-2.55138
],
[
-3.38835,
0.536471,
-4.34126
],
[
-4.45461,
0.730348,
-2.38305
],
[
-3.28653,
1.18952,
0.784732
],
[
-4.66221,
1.69627,
-0.122033
],
[
-3.44689,
2.91186,
0.225293
]
] | [
false,
false,
false
] | [
0,
0,
0
] | 0 | 298446132614228423527801021533623523588733291696069857220707864075466250373659438437226546427852706990675698419446097346203343768194746449299968768127448 | 1 | FHI-aims | DFT-PBE+MBE | null | [
[
0.47818898294301165,
-0.2821511438754439,
0.9753410885217528
],
[
1.7943329004299167,
-0.9848291544552024,
0.5290984409223081
],
[
-1.0216452786668062,
0.7356286585696634,
-0.8008309251945954
],
[
0.8136016537933201,
-1.4432571152507139,
-0.8789903860650246
],
[
-1.9569396172363611,
1.8801157707660698,
0.9838621349382193
],
[
-0.9877215401853721,
0.7763475521323203,
-1.5860637822161472
],
[
-0.7021298883064553,
1.7095907685873775,
0.5015622349454314
],
[
2.1287395240697315,
-0.2880005278505949,
0.5376281601595547
],
[
-0.3227186967154878,
-0.40367340772334925,
0.771642546859106
],
[
-1.7094476670445053,
0.07391671694479518,
-1.5932188593597452
],
[
-0.8696757765471772,
0.3041141952190163,
-0.4795376065743201
],
[
-0.27294451097630884,
-0.22419415173022297,
-0.5715649078721591
],
[
-0.16631781681825722,
-1.0996616379943633,
0.22995984298484584
],
[
0.7164357061832609,
-0.1546472355354906,
1.4019571426957889
],
[
1.068790732427531,
-0.3986366670552954,
-0.05931125311003638
],
[
0.22438278558219055,
0.9355675324241286,
0.3224719549642934
],
[
1.6342716565224369,
-0.334719278828938,
0.8091611695538994
],
[
1.124782463383977,
-0.8424301100664344,
-0.8678154564898417
],
[
-0.4376348729751769,
0.871414677113591,
0.24879027146263943
],
[
0.047533562490635256,
0.45828919566302945,
1.169664310921091
],
[
1.0011253847010455,
2.484854218122183,
3.3401721398678736
],
[
-1.347496164607034,
-2.529085604100788,
-3.0197547761463905
],
[
-0.22172803514139625,
0.07999116061919029,
-0.5898211956143087
],
[
0.6170625256846614,
-1.913675250774739,
-1.7400063510632535
],
[
-0.05292762337483005,
-0.41441382897744816,
-0.42201035269875414
],
[
-0.7123421347750448,
-0.1893107656294688,
-0.30098027143012035
],
[
-0.5730479602255594,
-0.4617409783335166,
0.2626251551710847
],
[
0.5308330050783319,
0.26808989954463747,
0.5955712757915274
],
[
-0.73902840431547,
0.15991597415941264,
1.518433125772782
],
[
0.2046928805650872,
1.2338952216186496,
-0.911183896800825
],
[
-0.13706569325003407,
-0.8418446946637764,
-3.203358392061502
],
[
-0.16401518290113573,
0.15237495649109947,
1.8519984857969254
],
[
1.2269439557633846,
0.9519548272881627,
0.9163225431130453
],
[
-1.1464645153342736,
-1.756935697226045,
-0.3220864480806171
],
[
-0.283769058591975,
-0.04441308157394857,
-2.4424267788658423
],
[
-0.7740015541112983,
0.46047908291000933,
2.8385535315873716
],
[
3.0054576310903647,
1.1339409621277825,
-0.6939167270276827
],
[
0.643046296741897,
-0.038506110068817566,
0.6780021008961651
],
[
0.5474414568722591,
1.1007327313607083,
0.9628825814711122
],
[
0.2521856807980559,
1.8177885442297472,
1.436752499665625
],
[
-0.6642426707285068,
-0.3892301256371787,
-0.2709697096846759
],
[
-0.5562964068887601,
0.28785829358980086,
-0.6867312950113545
],
[
-0.8622605147801757,
-0.6606434501047577,
-0.2687763533093838
],
[
0.37698453633669016,
-1.1262264880438668,
-0.6045216268366098
],
[
-0.6092656598033348,
-0.7715861735240352,
-0.3946788252922882
],
[
-1.9114073081407381,
-0.6964144994123569,
-0.4115314169911758
],
[
0.9374018340191237,
-0.5063192771433264,
1.1191928303911907
],
[
-2.8713584761881705,
-1.155909217163823,
-1.1518980375530181
],
[
1.7765492814202832,
1.1461826486589197,
2.2010491673239705
],
[
-1.7653916974866608,
0.0011480429687162554,
-1.5627989404734792
],
[
-4.148496382216492,
-2.1232929926198167,
-4.897238345805695
],
[
3.763609605225996,
1.949997024201876,
4.624825045102168
],
[
-1.158181496208214,
0.7180054867444624,
0.5081275602759813
],
[
-1.8008852165292963,
0.0008645631486972973,
-2.3515703083733195
],
[
1.9678890534712608,
0.46734795696786335,
-0.3033583588880289
],
[
1.7666882841932885,
0.4294741822621242,
0.18382824197331676
],
[
0.17965227876768963,
0.11475789728045191,
-0.41688601654082097
],
[
0.7370293191256526,
-0.7133134907024182,
1.9992803282849
],
[
0.9414130136299285,
0.023869597535665935,
-0.14214102797055947
],
[
0.4397900689390363,
0.060541059096657204,
0.4272326917315026
]
] | null | [] | null | null | null | -50,081.576867 | null | 1.918561 | 6.760277 | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} | MD_8281391655852507181021651 | 2024-08-16T14:12:58 | 4060599475600003258953345246519966177044058852731758359422601022252657810793490710840219042583429385978874485268813102495662807327034351800805205745650489 | PO_4060599475600003258953345 | null | null | null | [
"md22_AT-AT_18359"
] | [
"DS_eqt5dbhsmm68_0"
] | 2023-12-02T04:20:45 | 10473564995718346733809592609122984939031712460399761188716311951711874343787756685316865550669448144482511553937059023746390045564569745500928780366006283 | CO_1047356499571834673380959 | MD22_AT_AT | [
"Stefan Chmiela",
"Valentin Vassilev-Galindo",
"Oliver T. Unke",
"Adil Kabylda",
"Huziel E. Sauceda",
"Alexandre Tkatchenko",
"Klaus-Robert Müller"
] | Dataset containing MD trajectories of AT-AT DNA base pairs from the MD22 benchmark set. {DESC} | [
"C",
"H",
"N",
"O"
] | 4 | 19,999 | 20,001 | 1,200,060 | 0 | 19,999 | 0 | 19,999 | 0 | 19,999 | -50,081.058815 | 0.225768 | 0 | 2023-12-01T23:24:59 | [
[
0,
0,
0
]
] | [
0
] | 2023 | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | CC0-1.0 | {'source-publication': 'https://doi.org/10.1126/sciadv.adf0873', 'source-data': 'http://sgdml.org/', 'other': None} | 10.60732/3e801453 | 10775358422582224270499042887942434282022649429522670162902419769876441891219243980389007507223712799641938009572539669549945113269428991556737039047300460 | DS_eqt5dbhsmm68_0 | MD22_AT_AT__Chmiela-Vassilev-Galindo-Unke-Kabylda-Sauceda-Tkatchenko-Müller__DS_eqt5dbhsmm68_0 |
C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | 4 | 60 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-5.23543,
-3.19943,
-6.70042
],
[
-5.64951,
-2.99553,
-5.51187
],
[
-6.89612,
-3.26096,
-4.95927
],
[
-7.67548,
-3.87677,
-5.85608
],
[
-7.33667,
-4.27683,
-7.17895
],
[
-6.09183,
-3.7491,
-7.60323
],
[
-9.04191,
-4.28714,
-5.70856
],
[
-9.38839,
-5.00784,
-6.80458
],
[
-8.38414,
-5.03375,
-7.69373
],
[
-5.58245,
-3.96036,
-8.87031
],
[
-4.95478,
-2.60643,
-4.78844
],
[
-9.69766,
-3.76695,
-5.13182
],
[
-10.354,
-5.4849,
-6.86842
],
[
-6.27972,
-4.38438,
-9.4943
],
[
-4.84896,
-3.39466,
-9.31499
],
[
-3.13723,
-1.63083,
-7.77473
],
[
-2.80256,
-0.681223,
-6.9081
],
[
-1.81365,
0.229253,
-7.25232
],
[
-1.58146,
0.435779,
-8.55996
],
[
-1.96232,
-0.468266,
-9.51966
],
[
-2.72055,
-1.61989,
-9.10418
],
[
-3.16452,
-2.53829,
-9.72424
],
[
-3.20865,
-0.69073,
-5.75044
],
[
-1.64293,
-0.306258,
-10.9786
],
[
-4.04386,
-2.17845,
-7.42258
],
[
-1.71409,
1.01136,
-6.47887
],
[
-1.18811,
1.39492,
-8.90611
],
[
-1.29643,
0.66268,
-11.3617
],
[
-2.52489,
-0.548234,
-11.6164
],
[
-0.857216,
-1.06398,
-11.1394
],
[
0.39553,
4.83546,
-3.26542
],
[
0.631572,
4.82305,
-4.52244
],
[
1.16137,
5.91232,
-5.23198
],
[
1.29853,
6.98046,
-4.51683
],
[
1.08179,
7.04907,
-3.13873
],
[
0.585806,
5.90693,
-2.49205
],
[
1.78691,
8.19969,
-4.875
],
[
1.88543,
8.91981,
-3.68808
],
[
1.34086,
8.30407,
-2.62447
],
[
0.214614,
5.93076,
-1.16486
],
[
0.268317,
4.02362,
-5.28997
],
[
2.32999,
8.34338,
-5.74061
],
[
2.22662,
9.97771,
-3.6157
],
[
0.475316,
6.73356,
-0.614861
],
[
-0.303796,
5.0605,
-0.961778
],
[
-1.3127,
2.54851,
-3.02691
],
[
-1.64921,
1.63454,
-4.04327
],
[
-2.06312,
0.39317,
-3.57688
],
[
-2.25,
0.134477,
-2.22218
],
[
-1.79058,
1.0269,
-1.20796
],
[
-1.26696,
2.32119,
-1.62384
],
[
-0.996115,
3.24074,
-0.887438
],
[
-1.38765,
1.96241,
-5.23714
],
[
-1.78671,
0.785643,
0.245752
],
[
-0.766453,
3.45664,
-3.24034
],
[
-2.48425,
-0.249806,
-4.33841
],
[
-2.427,
-0.883861,
-1.91077
],
[
-0.833052,
0.661571,
0.565864
],
[
-2.26496,
-0.102526,
0.60573
],
[
-2.20793,
1.5596,
0.930098
]
] | [
false,
false,
false
] | [
0,
0,
0
] | 0 | 1241237436370552390521837370077165743446458563532747264944170124366569907641783504967068499075935386082339623460663569194438652803712078508633896219085907 | 1 | FHI-aims | DFT-PBE+MBE | null | [
[
-0.1166594132364929,
0.0474047711020505,
-2.7628744974600563
],
[
-2.346982386180637,
0.036233180562867964,
3.74194056250687
],
[
0.6929453711003095,
0.11248128182567074,
-0.9313308594730406
],
[
-0.9739491007865436,
0.1159430382400551,
-0.24388622495252138
],
[
-0.8379028976192125,
0.07571459269251378,
1.6334650841898857
],
[
1.2439036567989066,
-1.3953657989028987,
-1.8166177134244315
],
[
1.306920372587249,
0.8899745135830448,
1.091149264398677
],
[
2.134819171436594,
0.7280312675662794,
-1.093412870622288
],
[
-0.6226087945735472,
-0.31546171392772354,
-0.7770760690778503
],
[
-1.786483997623909,
-0.2901696003277025,
0.22575699403480037
],
[
0.45202308264939367,
0.4019466491060276,
0.20303030082153845
],
[
0.12802861399715046,
-0.36850858858828023,
0.3699933755058365
],
[
-0.12385828812503039,
-0.1566966230858326,
-0.3286682517706492
],
[
0.4871653524504344,
0.2550381715526369,
0.08599578808630542
],
[
0.27998770873184325,
-0.059320793212894504,
0.4471576301917471
],
[
-1.322297283830399,
0.40754712312478925,
0.5744052566776479
],
[
1.8932594306583397,
0.18489239708303734,
1.0606382808942196
],
[
-0.8641641989414118,
1.2172000416169213,
1.0314845938418509
],
[
-0.1554455686883005,
-0.042403415542779474,
-1.522067037679652
],
[
0.33667803540212776,
0.9878819873698041,
-0.23094767727170135
],
[
-0.2837482438221027,
1.214390047684163,
2.1012076545032445
],
[
-0.7942222357601451,
-2.5508327022069355,
-3.53289956324367
],
[
-1.1404152228401407,
-0.06910937238637542,
1.714096298982649
],
[
-0.3405903448560393,
-0.7611397608943823,
-0.33773568589626324
],
[
1.577412643487979,
-0.07624797117049108,
-0.5407373664092273
],
[
0.2879840494911126,
-0.8714667140382716,
-0.8376080217126884
],
[
0.3970859666998101,
-0.08071534115433018,
0.40929426287094417
],
[
0.16370252771201244,
0.11121071358138336,
0.6578074377096588
],
[
0.41703648998135606,
-0.21914787095931096,
0.3416267469392634
],
[
-0.08988988461657868,
0.12315578964184078,
-0.6676684349366537
],
[
-1.3702796647964053,
-1.7357176411874848,
2.006656562358391
],
[
0.7938926685705006,
1.8050655161453133,
-4.879936068349358
],
[
-0.9703542165731844,
-2.7044110125812764,
-1.1571277484834295
],
[
0.5047971970964156,
-0.381134047438938,
1.2751648393008441
],
[
-0.6892767679103192,
0.2615991604727967,
0.8674208431443463
],
[
-0.0827122581389525,
1.6187342980948543,
0.9804970804755333
],
[
1.10744549464452,
0.8816182507614007,
-0.1397286828705695
],
[
-0.786186867307365,
1.1308664471612302,
1.0039830791480944
],
[
1.3234074048902542,
0.2436451205348341,
-1.3879505371358973
],
[
0.21969729415573147,
-1.4547269207324207,
-2.3787032281839204
],
[
0.7229316489475697,
0.7047100524885405,
1.9251840839499565
],
[
-0.4873431452764269,
0.12383834063723612,
0.5664739620742293
],
[
-0.17068761756832002,
-0.8480067338280506,
-0.4104950149079516
],
[
-0.2917064241699395,
-0.10236487002670136,
0.29842222294102444
],
[
0.19012297529552688,
0.39827804591603744,
1.0293510799299415
],
[
0.5136694927544769,
-0.07898077699830645,
-0.1457016545418372
],
[
1.7668400585569406,
1.117913589326123,
0.6416456361859076
],
[
-0.9406324597597179,
-0.06952740234797714,
-0.400660469784336
],
[
2.2649114831383743,
1.9557124130959742,
1.4830696990418486
],
[
-0.9829471523459168,
-0.9622407927333835,
-1.9849571647665343
],
[
-1.9749357203551072,
-0.9511439185452217,
-2.0465949020508374
],
[
0.9314479425535722,
1.2094725583018358,
1.4087869890601323
],
[
-0.9298651527612006,
-0.727931530127308,
0.9718069140538543
],
[
-2.644364737910125,
0.356870964024478,
0.36976267847308536
],
[
-0.6121927368166248,
-0.8748404413217378,
-0.001768058589876547
],
[
0.39245424676218776,
0.7635421322504753,
0.5083010166915836
],
[
-0.6713587201785942,
-0.3351824074585963,
-0.30300624236435614
],
[
3.4516829330482492,
-0.15605786983537687,
1.0532663832311189
],
[
-0.6927849239158773,
-1.0257908869997028,
-0.3257875743485328
],
[
0.11457490076199138,
0.1837371773551255,
-0.8928972541859448
]
] | null | [] | null | null | null | -50,081.69329 | null | 1.72836 | 5.263298 | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} | MD_8281391655852507181021651 | 2024-08-16T15:30:21 | 5027787260046502377145835062206323173888560326142672759106144016907384242607930105252157595092201863997127480590120327941184546899620667545979299398712891 | PO_5027787260046502377145835 | null | null | null | [
"md22_AT-AT_14258"
] | [
"DS_eqt5dbhsmm68_0"
] | 2023-12-02T04:20:44 | 10488427997479248977727282347424972341162473435646991231943938682378078901668557773479045222620887234651038908453750747938601924107130230085053746102213120 | CO_1048842799747924897772728 | MD22_AT_AT | [
"Stefan Chmiela",
"Valentin Vassilev-Galindo",
"Oliver T. Unke",
"Adil Kabylda",
"Huziel E. Sauceda",
"Alexandre Tkatchenko",
"Klaus-Robert Müller"
] | Dataset containing MD trajectories of AT-AT DNA base pairs from the MD22 benchmark set. {DESC} | [
"C",
"H",
"N",
"O"
] | 4 | 19,999 | 20,001 | 1,200,060 | 0 | 19,999 | 0 | 19,999 | 0 | 19,999 | -50,081.058815 | 0.225768 | 0 | 2023-12-01T23:24:59 | [
[
0,
0,
0
]
] | [
0
] | 2023 | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | CC0-1.0 | {'source-publication': 'https://doi.org/10.1126/sciadv.adf0873', 'source-data': 'http://sgdml.org/', 'other': None} | 10.60732/3e801453 | 10775358422582224270499042887942434282022649429522670162902419769876441891219243980389007507223712799641938009572539669549945113269428991556737039047300460 | DS_eqt5dbhsmm68_0 | MD22_AT_AT__Chmiela-Vassilev-Galindo-Unke-Kabylda-Sauceda-Tkatchenko-Müller__DS_eqt5dbhsmm68_0 |
C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | 4 | 60 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.978415,
-3.57515,
-5.21271
],
[
0.3125,
-3.6073,
-4.73309
],
[
0.653689,
-4.07586,
-3.50411
],
[
-0.417315,
-4.71823,
-2.96954
],
[
-1.79578,
-4.72529,
-3.37201
],
[
-2.02788,
-4.09508,
-4.56761
],
[
-0.389183,
-5.48153,
-1.86464
],
[
-1.59817,
-6.06775,
-1.75597
],
[
-2.54542,
-5.55867,
-2.5839
],
[
-3.22246,
-3.95745,
-5.14242
],
[
0.989999,
-2.8502,
-5.21491
],
[
0.489085,
-5.4706,
-1.27034
],
[
-1.89209,
-6.96113,
-1.15888
],
[
-3.88644,
-4.76551,
-4.95491
],
[
-3.41356,
-3.52274,
-6.08934
],
[
-1.79445,
-1.19243,
-7.1137
],
[
-0.83008,
-0.203943,
-7.25127
],
[
-1.10649,
0.962848,
-7.85403
],
[
-2.42947,
1.30247,
-8.05639
],
[
-3.43813,
0.404303,
-7.8797
],
[
-3.15107,
-0.996052,
-7.40269
],
[
-3.99108,
-1.83033,
-7.26881
],
[
0.33951,
-0.456197,
-7.00557
],
[
-4.83413,
0.737067,
-8.38784
],
[
-1.48195,
-2.09206,
-6.63361
],
[
-0.22348,
1.50235,
-8.12127
],
[
-2.67554,
2.39063,
-7.99029
],
[
-5.65118,
0.284285,
-7.80577
],
[
-4.84396,
0.316655,
-9.43545
],
[
-4.9005,
1.804,
-8.42922
],
[
-2.78466,
5.04376,
-5.51539
],
[
-1.68133,
5.61838,
-6.08677
],
[
-1.53063,
6.91889,
-6.53371
],
[
-2.71452,
7.56623,
-6.5364
],
[
-3.82522,
7.06841,
-5.80927
],
[
-3.90072,
5.72502,
-5.27326
],
[
-3.08259,
8.87045,
-6.99446
],
[
-4.45504,
8.96917,
-6.70956
],
[
-4.79721,
7.98756,
-5.9271
],
[
-4.93871,
5.21201,
-4.58778
],
[
-0.902387,
4.90392,
-6.34108
],
[
-2.43498,
9.43803,
-7.54377
],
[
-5.03525,
9.83156,
-6.92246
],
[
-5.66079,
5.91653,
-4.6864
],
[
-5.22757,
4.1934,
-4.6027
],
[
-2.98335,
2.46089,
-4.41216
],
[
-1.77558,
1.93489,
-3.96987
],
[
-1.95511,
0.633596,
-3.40362
],
[
-3.13455,
-0.101692,
-3.35903
],
[
-4.29057,
0.498657,
-3.67371
],
[
-4.21764,
1.8732,
-4.16166
],
[
-5.19579,
2.59886,
-4.42692
],
[
-0.669989,
2.41916,
-4.03965
],
[
-5.65556,
-0.166463,
-3.86286
],
[
-3.07247,
3.40319,
-4.86587
],
[
-1.08788,
0.113859,
-3.24083
],
[
-3.01318,
-1.06775,
-2.9047
],
[
-5.82375,
-0.425556,
-4.86792
],
[
-6.28251,
0.672607,
-3.6388
],
[
-5.98733,
-1.00578,
-3.17489
]
] | [
false,
false,
false
] | [
0,
0,
0
] | 0 | 12973142448699371616160442091537776238566246853449977158754434493900814104876294011265079144264623083130019306268145202454562496181709798721149398381600115 | 1 | FHI-aims | DFT-PBE+MBE | null | [
[
1.8485770579991685,
0.7577270059174057,
-0.8499147543996768
],
[
-1.5795938579141788,
1.8426318393543972,
1.2289040132596916
],
[
-0.7897340510064336,
-0.5837198661954953,
-0.9291322994052806
],
[
-0.1756415327979238,
1.5417890321336416,
-0.9836323051875461
],
[
1.5104194393719526,
-0.6114208557671943,
0.8147724845986362
],
[
0.7432477316249977,
0.8397892361388883,
-1.5816970169533577
],
[
2.4009056493810244,
-0.5472419819943163,
1.229385354812988
],
[
-3.159287453267329,
-0.7898901617804757,
0.7709183663239662
],
[
1.669509327352059,
-0.9147874538349643,
0.47508411310372917
],
[
-3.3101988712517834,
-1.4352260832083237,
-1.0619218583696772
],
[
-0.2462192137423733,
-1.1933194295988645,
0.06032337129507622
],
[
-1.5274311773321552,
-0.670027442188846,
-0.7418037069651079
],
[
0.7379616473595154,
0.9549512868676937,
0.11075582413146615
],
[
0.8411898966948775,
1.5078436116002576,
0.01648902705178497
],
[
0.7895822766427815,
-0.28289267005214397,
1.2253741752021832
],
[
-0.6681107487964398,
-0.10229245197318736,
0.538525797110297
],
[
1.973600105954969,
-2.1578151557350784,
-0.32848178612387663
],
[
-0.15838999134315077,
1.5758732177995078,
-0.5409845418014607
],
[
-0.4257578785578434,
1.1288413435090725,
0.9678217529053899
],
[
-0.24923085075826948,
-0.5999163590023668,
-0.30739425603805715
],
[
2.0611175404471465,
3.097506614440154,
-0.9316474174315149
],
[
-1.9621216276524818,
-2.439690503909715,
0.5319084348550666
],
[
1.0589600900732665,
-0.4118297620260118,
0.8021101662596629
],
[
0.9607490675592031,
-1.3097260301096172,
-0.2174176432136773
],
[
-0.11385679120139756,
0.81652439439622,
-0.32178159843019594
],
[
-1.8941180399155717,
-0.6171926179963632,
0.6594899649410018
],
[
0.2735810960215696,
-0.6417106823417585,
-0.9706360832485383
],
[
0.19808202292544175,
0.12058993561404269,
-0.06227172048332988
],
[
-0.4117525739210688,
0.3808773319438464,
0.7365262955204057
],
[
-0.4514940405818064,
0.8761457008491457,
-0.14485215174642457
],
[
1.3339535549588786,
-0.7685767047133342,
-0.4153682729043003
],
[
-1.2100666465252738,
1.2731397356486864,
-0.4396382945753842
],
[
-0.18717378258924752,
-1.5094524198549693,
-0.5568124397251771
],
[
0.45381402014048816,
0.011158147666973345,
1.5969741907575368
],
[
-0.23068532444310277,
0.47540500747259357,
-0.8063598484419209
],
[
1.2835471205848288,
1.497731102570639,
-0.7445660003835757
],
[
0.49961518668029475,
-2.130977111831002,
-0.04232032991970594
],
[
2.236781188938059,
-0.5332310400240347,
1.1050821509819375
],
[
-3.308542362482781,
0.053569412112558834,
0.2388585907462866
],
[
-0.5118265183387017,
1.1346261149694117,
-0.5755717510725739
],
[
0.4389097776298543,
0.19816484836389192,
0.38049009049601407
],
[
-0.4734579592074569,
-0.028384971582523004,
0.029840357637634717
],
[
-0.44917839743351473,
0.6946755988459432,
-0.30473170005856076
],
[
-0.7836110395356697,
-0.18243668787914671,
0.43091950784513094
],
[
0.7543662878651098,
0.41417966281638496,
0.08611547301307107
],
[
0.09960214296719455,
-0.9889400715049786,
0.7268170726570629
],
[
-0.6704350647655116,
-1.2150925461673525,
0.10829881400445854
],
[
0.21934604491413665,
-0.45579575968874525,
-0.1660242418348502
],
[
1.3609867373305085,
1.3114172301617402,
0.4275787372806293
],
[
-1.3221021453628463,
-0.6387662596869084,
-1.0207302960745035
],
[
0.10531536365609773,
0.746278882487649,
-0.38979646083412045
],
[
-0.8379722801854536,
-0.9884110294373915,
0.033037549654121555
],
[
0.37187667853823925,
0.5981167486904923,
-0.24454969574220045
],
[
0.5822541594836552,
0.27384041336289516,
2.574656940889921
],
[
1.0527286683427513,
0.21962487610221745,
0.05463183265812337
],
[
-0.16832080477742564,
0.47200959813717713,
0.012649395836010845
],
[
-0.1653798512508874,
-0.6621091568165977,
-0.1327331856293258
],
[
-0.12505687195684279,
-0.551023331854448,
-1.566957558037546
],
[
-1.1823179564392843,
0.4338275046527048,
0.027505287370795575
],
[
0.8885088068712048,
0.7130229512062841,
-0.6221057709683004
]
] | null | [] | null | null | null | -50,080.958381 | null | 1.618626 | 3.835456 | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} | MD_8281391655852507181021651 | 2024-08-16T15:25:09 | 1752075316955965361126324150339414343446154721742946903443817404282997860186490080107847812748825594583089093587438913648878530256008117795043008620728396 | PO_1752075316955965361126324 | null | null | null | [
"md22_AT-AT_8570"
] | [
"DS_eqt5dbhsmm68_0"
] | 2023-12-02T04:20:44 | 10495401080833329055219413554048075426186440146493650967841442485865758598788528338336944365966235873037602834484077635359359529685476967368389343027483565 | CO_1049540108083332905521941 | MD22_AT_AT | [
"Stefan Chmiela",
"Valentin Vassilev-Galindo",
"Oliver T. Unke",
"Adil Kabylda",
"Huziel E. Sauceda",
"Alexandre Tkatchenko",
"Klaus-Robert Müller"
] | Dataset containing MD trajectories of AT-AT DNA base pairs from the MD22 benchmark set. {DESC} | [
"C",
"H",
"N",
"O"
] | 4 | 19,999 | 20,001 | 1,200,060 | 0 | 19,999 | 0 | 19,999 | 0 | 19,999 | -50,081.058815 | 0.225768 | 0 | 2023-12-01T23:24:59 | [
[
0,
0,
0
]
] | [
0
] | 2023 | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | CC0-1.0 | {'source-publication': 'https://doi.org/10.1126/sciadv.adf0873', 'source-data': 'http://sgdml.org/', 'other': None} | 10.60732/3e801453 | 10775358422582224270499042887942434282022649429522670162902419769876441891219243980389007507223712799641938009572539669549945113269428991556737039047300460 | DS_eqt5dbhsmm68_0 | MD22_AT_AT__Chmiela-Vassilev-Galindo-Unke-Kabylda-Sauceda-Tkatchenko-Müller__DS_eqt5dbhsmm68_0 |
C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | 4 | 60 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.953729,
-1.52799,
-4.36077
],
[
-0.531559,
-1.88578,
-3.12772
],
[
0.331695,
-1.24556,
-2.35687
],
[
0.551964,
0.00523524,
-2.93245
],
[
0.0968615,
0.547425,
-4.12266
],
[
-0.705274,
-0.321669,
-4.88689
],
[
1.23408,
1.03991,
-2.38503
],
[
1.07022,
2.12585,
-3.18603
],
[
0.449998,
1.88949,
-4.26556
],
[
-1.03608,
-0.059972,
-6.16817
],
[
-0.815812,
-2.91083,
-2.93299
],
[
1.69332,
1.02167,
-1.4469
],
[
1.51553,
3.03545,
-3.02284
],
[
-0.949865,
0.93838,
-6.45895
],
[
-1.64116,
-0.789206,
-6.56983
],
[
-2.36036,
-3.61924,
-5.56507
],
[
-2.0787,
-4.79622,
-4.93836
],
[
-2.34788,
-5.92134,
-5.63684
],
[
-2.67951,
-5.946,
-6.98051
],
[
-2.87199,
-4.7832,
-7.66515
],
[
-2.65684,
-3.50927,
-6.90475
],
[
-2.98307,
-2.5075,
-7.43312
],
[
-1.51955,
-4.82401,
-3.82976
],
[
-3.30306,
-4.77196,
-9.10714
],
[
-1.8189,
-2.72182,
-5.18834
],
[
-2.16625,
-6.80457,
-5.12024
],
[
-3.01027,
-6.81759,
-7.48895
],
[
-3.97789,
-3.92625,
-9.18207
],
[
-3.85318,
-5.70183,
-9.30711
],
[
-2.58871,
-4.64218,
-9.88522
],
[
-4.66393,
3.58674,
-5.96639
],
[
-5.95703,
3.03361,
-5.74318
],
[
-6.52784,
2.09754,
-6.50393
],
[
-5.94038,
1.97911,
-7.65656
],
[
-4.71743,
2.65262,
-8.16022
],
[
-3.99158,
3.37509,
-7.15355
],
[
-6.38022,
1.3147,
-8.7524
],
[
-5.61751,
1.61076,
-9.89554
],
[
-4.53826,
2.27583,
-9.5527
],
[
-2.70452,
3.82532,
-7.19038
],
[
-6.40041,
3.28595,
-4.73517
],
[
-7.33178,
0.860127,
-8.7094
],
[
-5.84799,
0.934604,
-10.7916
],
[
-2.10767,
3.59822,
-8.00149
],
[
-2.35572,
4.3786,
-6.37866
],
[
-3.22026,
4.44449,
-3.70804
],
[
-4.0725,
4.76241,
-2.69028
],
[
-3.67073,
5.77467,
-1.84917
],
[
-2.4234,
6.25704,
-1.82279
],
[
-1.56062,
6.00289,
-2.80299
],
[
-2.04103,
5.15686,
-3.99753
],
[
-1.4994,
5.11265,
-5.1279
],
[
-5.14275,
4.20566,
-2.36393
],
[
-0.236402,
6.60885,
-3.02073
],
[
-3.78275,
3.84217,
-4.57826
],
[
-4.37749,
5.99384,
-1.13274
],
[
-2.14404,
6.83011,
-1.02756
],
[
-0.148201,
7.64854,
-2.73613
],
[
0.00852666,
6.5938,
-4.11641
],
[
0.653123,
6.02482,
-2.53278
]
] | [
false,
false,
false
] | [
0,
0,
0
] | 0 | 1448777858472425149502013162721759273702598915843603014243881990772101732145380367950084496062779522483535373524331652265501430945098483977597063144347999 | 1 | FHI-aims | DFT-PBE+MBE | null | [
[
-0.8791898609429674,
-0.04218685520789992,
-0.36342501468801364
],
[
0.6649755240844268,
-0.5665650266924206,
-1.11474367333099
],
[
-0.11897071997439451,
1.9628458081876217,
-0.6361947683256032
],
[
0.0296346383287303,
-1.2432271767780574,
1.1098175111278825
],
[
-0.9765032465062886,
-0.07687891888224471,
-0.5519556600883108
],
[
1.056349571018451,
0.07299349517275155,
-0.3778162598495035
],
[
1.1953011691471218,
0.0933915360065516,
2.778004233310973
],
[
0.9953883137549969,
-0.5107640977931371,
0.8613455321878731
],
[
-1.8337638801067258,
-1.4167963390505718,
-2.1627629999901368
],
[
-0.26153194611175073,
0.386988635106557,
0.3383635981207438
],
[
-0.1051310662145202,
-0.31250124655443,
0.686189243712597
],
[
-0.545099795261627,
0.026138537544056675,
-1.07018272016274
],
[
1.13522887601363,
2.1675287150088116,
0.8776460988441063
],
[
-0.40303031806250345,
-1.3118725532526965,
-0.06481979522852874
],
[
-0.12600914767849983,
0.8046599755690178,
-0.574348883342577
],
[
1.0889507043309168,
1.374403591077352,
-0.21069664075012434
],
[
1.645685088669073,
0.8577159566913936,
1.4905673526062608
],
[
-0.28995928442378466,
-2.5746612773003115,
-0.35498505914584116
],
[
-0.6580502766915022,
1.8900331413281357,
-0.008525079278129323
],
[
1.4623286481461946,
-0.5748735889997743,
0.5287125003975928
],
[
-1.0716570996953603,
-4.675257497938557,
0.03771779402400868
],
[
-0.2530438564142486,
5.043462104158495,
-1.5992117785188074
],
[
-0.5932296141808953,
-0.3221649371086772,
-0.22352938001742687
],
[
-1.2106000250032511,
-0.17671305980530744,
1.392100481879184
],
[
-0.733039821566798,
-0.7720371602046014,
0.4857039821489844
],
[
-0.1354681596623362,
0.8522087154960182,
-0.5009985015947237
],
[
0.17614412276213165,
-1.3856912673226762,
0.14047324453454269
],
[
-0.4881150263258574,
0.2783155888854364,
-0.32645061149717286
],
[
-0.05582261095123366,
0.06653050912740714,
-0.1409871091657647
],
[
1.2222953238252412,
0.14557936776883754,
-0.45027984567258983
],
[
-1.900505572420129,
-0.8534359196364051,
0.0650153673371204
],
[
2.5103913389092423,
0.03268122681237038,
0.6150894589571845
],
[
-1.1459398096770763,
1.0313024646054683,
1.7039707807218603
],
[
3.1359055284441295,
1.4242462921006935,
-2.993792687141105
],
[
-1.1992863302955863,
-1.5818097636234993,
-0.5421163449132661
],
[
0.007792312650417099,
-0.26615455958755396,
0.21964699179520678
],
[
-2.6078608352466057,
-0.9429437664976196,
-0.36561620285811064
],
[
-0.16605676491277566,
-2.0668285929308543,
1.2584132859640451
],
[
0.18819197174883348,
1.4194805770820187,
1.2553040797143726
],
[
-0.8236924807709881,
-0.5815950251043661,
-0.9316604266626852
],
[
0.461693277819226,
-0.2136545062771838,
-1.0775372721842809
],
[
1.3393827407672327,
0.5130450496583083,
-0.36681738853615703
],
[
0.6628073188893973,
1.4944961404196548,
0.8915746490169767
],
[
-0.5591541013358091,
0.32670082237667925,
0.676822597270069
],
[
0.37446768374629974,
-0.1868776057596065,
-0.27305118667190437
],
[
-0.7747213982360482,
-0.9814033902470555,
-2.1078206803480852
],
[
-1.5214642766354336,
-0.8110214896112348,
1.4725842587186848
],
[
-1.0699138627185565,
0.15789910968699605,
0.8731145499864942
],
[
-0.10684308103651562,
-0.6768095880388988,
-1.3933623773026913
],
[
0.6034028329559745,
-1.284227937016068,
-3.1880551997949826
],
[
-0.394588194315136,
0.5719551848072644,
0.6816576948549851
],
[
-0.40045145480353517,
0.021515316970798833,
1.5994806359629912
],
[
0.708842651590267,
-0.009122593265775598,
-1.4091469111225072
],
[
2.338097081291405,
-0.8357954021696438,
-0.24142444477408467
],
[
0.9470763655993459,
1.494431094263804,
1.0500747851840349
],
[
0.5947386849966361,
-0.20585764039585713,
-0.31297955262045357
],
[
0.5693750206251791,
1.8082310957300567,
2.2542265679372675
],
[
-0.058930516277789176,
0.44245696132892287,
0.4765151285324487
],
[
-0.2824108948578084,
-0.13015779149866957,
0.6626642173465253
],
[
-1.364408165128265,
0.8286620070779961,
-0.5475151758488901
]
] | null | [] | null | null | null | -50,081.002352 | null | 1.787853 | 5.296982 | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} | MD_8281391655852507181021651 | 2024-08-16T15:22:43 | 1931046442685763433038794438271486377617479549102306848525412446247241200259573352856055632439316958052244475974627925068397751030625178645546274974552091 | PO_1931046442685763433038794 | null | null | null | [
"md22_AT-AT_2560"
] | [
"DS_eqt5dbhsmm68_0"
] | 2023-12-02T04:20:42 | 1049620819484327835389747529172106305193290820319887920630408240525591485081543971701891702770505541120308832285726516199093352953414597143098079401337599 | CO_1049620819484327835389747 | MD22_AT_AT | [
"Stefan Chmiela",
"Valentin Vassilev-Galindo",
"Oliver T. Unke",
"Adil Kabylda",
"Huziel E. Sauceda",
"Alexandre Tkatchenko",
"Klaus-Robert Müller"
] | Dataset containing MD trajectories of AT-AT DNA base pairs from the MD22 benchmark set. {DESC} | [
"C",
"H",
"N",
"O"
] | 4 | 19,999 | 20,001 | 1,200,060 | 0 | 19,999 | 0 | 19,999 | 0 | 19,999 | -50,081.058815 | 0.225768 | 0 | 2023-12-01T23:24:59 | [
[
0,
0,
0
]
] | [
0
] | 2023 | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | CC0-1.0 | {'source-publication': 'https://doi.org/10.1126/sciadv.adf0873', 'source-data': 'http://sgdml.org/', 'other': None} | 10.60732/3e801453 | 10775358422582224270499042887942434282022649429522670162902419769876441891219243980389007507223712799641938009572539669549945113269428991556737039047300460 | DS_eqt5dbhsmm68_0 | MD22_AT_AT__Chmiela-Vassilev-Galindo-Unke-Kabylda-Sauceda-Tkatchenko-Müller__DS_eqt5dbhsmm68_0 |
C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | 4 | 60 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.38779,
-1.2999,
-6.26922
],
[
-0.00287741,
-1.57158,
-7.51542
],
[
0.266247,
-0.753214,
-8.52875
],
[
0.331978,
0.539091,
-8.14413
],
[
0.125723,
0.994731,
-6.84512
],
[
-0.277451,
-0.0279063,
-5.94729
],
[
0.539461,
1.68525,
-8.8663
],
[
0.50267,
2.74476,
-7.95249
],
[
0.288776,
2.37685,
-6.697
],
[
-0.541579,
0.463333,
-4.63912
],
[
-0.047206,
-2.65304,
-7.73894
],
[
0.666878,
1.82975,
-9.83618
],
[
0.560827,
3.80069,
-8.1992
],
[
-0.5563,
1.48889,
-4.61518
],
[
-1.16239,
-0.100553,
-4.05347
],
[
-0.790358,
-3.15341,
-3.54804
],
[
-0.234075,
-4.38307,
-3.6913
],
[
-0.111131,
-5.03488,
-2.45678
],
[
-0.504795,
-4.47941,
-1.21952
],
[
-1.02852,
-3.28871,
-1.10305
],
[
-1.05504,
-2.45691,
-2.30978
],
[
-1.44208,
-1.26521,
-2.25903
],
[
0.156935,
-4.83276,
-4.7724
],
[
-1.57256,
-2.78772,
0.207681
],
[
-0.619344,
-2.51285,
-4.3754
],
[
0.118564,
-6.03601,
-2.4699
],
[
-0.336204,
-5.17719,
-0.540048
],
[
-0.977984,
-1.91154,
0.4635
],
[
-1.17811,
-3.46394,
0.997151
],
[
-2.68601,
-2.53948,
0.267693
],
[
-4.52329,
2.99466,
-6.50848
],
[
-4.84093,
1.8536,
-7.19475
],
[
-4.85645,
1.7206,
-8.52422
],
[
-4.74659,
2.90522,
-9.08934
],
[
-4.72083,
4.20645,
-8.53667
],
[
-4.42674,
4.18774,
-7.11822
],
[
-4.72604,
3.14762,
-10.4814
],
[
-4.76112,
4.51981,
-10.6453
],
[
-4.69734,
5.14897,
-9.48452
],
[
-4.09756,
5.34339,
-6.51263
],
[
-4.96484,
0.907919,
-6.59709
],
[
-4.85218,
2.48414,
-11.2535
],
[
-5.03025,
4.90792,
-11.6895
],
[
-4.07446,
6.19013,
-6.99957
],
[
-4.12446,
5.38307,
-5.5252
],
[
-4.59649,
2.66169,
-3.85009
],
[
-4.70954,
1.33809,
-3.48293
],
[
-5.39944,
1.1771,
-2.24312
],
[
-5.45149,
2.22679,
-1.36913
],
[
-5.17205,
3.50873,
-1.71835
],
[
-4.74445,
3.77373,
-3.06848
],
[
-4.65316,
4.9373,
-3.64261
],
[
-4.4576,
0.480981,
-4.25896
],
[
-5.67091,
4.6538,
-0.92681
],
[
-4.48469,
2.76041,
-4.88617
],
[
-5.17661,
0.319515,
-1.75004
],
[
-5.95701,
1.97338,
-0.256556
],
[
-5.06958,
5.58197,
-1.18955
],
[
-5.78375,
4.41287,
0.224453
],
[
-6.63497,
4.9596,
-1.32451
]
] | [
false,
false,
false
] | [
0,
0,
0
] | 0 | 5777304842865663136563146507038582264955344326945709322998080539277644117112279897162868908827525968079949426934975882894212968844480739155534620918183524 | 1 | FHI-aims | DFT-PBE+MBE | null | [
[
0.4135829727467128,
0.07464740209552019,
0.5559538304679456
],
[
-0.7335732000447752,
-1.566454534432299,
-1.1017344421608117
],
[
0.5333437866941761,
0.36290594636432355,
-0.17179383585882416
],
[
-0.40274151313052553,
-0.18809787164336922,
0.10074695531017022
],
[
0.33702104546398143,
-0.7313833127977953,
0.21042084504931657
],
[
-0.3949715329936172,
3.2356776586986142,
3.338823516236565
],
[
0.023196283094401426,
1.2290124235194428,
1.1870316345332788
],
[
-0.14502083811059788,
-0.1509153207538055,
0.5050313632574788
],
[
-0.4176440210770034,
-1.0718912658564235,
-0.9791181019714944
],
[
0.24759732496433418,
-1.0603954419123762,
-1.9582752316364995
],
[
0.18655410954450807,
0.37591517753450154,
-0.19670651354971494
],
[
0.18298394287037223,
-0.21074000485402491,
-1.1828383256860915
],
[
0.2436273412522348,
-0.11989914543890623,
-0.49332739161470873
],
[
-0.2597362385692272,
-0.531878079982336,
0.28253968624639314
],
[
0.1314695556416625,
0.33393568947145424,
0.27064491254646045
],
[
0.11199907299029614,
3.1186986520163735,
0.2856176703412573
],
[
0.9401511182064212,
-1.0769561931920129,
-0.39896840245013493
],
[
-0.12465532035472329,
-0.16702335078871988,
0.21199582930298613
],
[
0.6177216600639504,
-0.598541716908718,
-4.748109192491554
],
[
-1.2094075121459849,
1.975499453705815,
0.1469722227861246
],
[
-1.4770681070620062,
0.6935394593237476,
-0.15917141249543948
],
[
0.79240527980671,
-1.4640502030710483,
-0.7233479443450155
],
[
-0.4012666999568663,
0.00014431660506325226,
0.9577699536212323
],
[
0.6716535960851182,
0.18717118074301353,
0.4130647717051007
],
[
-0.5128846024738763,
-0.6851962057332734,
0.4447422496044841
],
[
0.08867308786112804,
0.6394253940661973,
-0.1793196760907721
],
[
0.3622190589585381,
-2.7211625659180756,
3.779827780084818
],
[
-0.34178806140577367,
0.8368361406632578,
-0.05689890801004637
],
[
-0.9468812271317933,
-0.1798595591843345,
-0.16378275130422854
],
[
1.3749456423761093,
-0.5010808933921348,
-0.16321034513274074
],
[
-0.4732151202256136,
-0.48618966011267106,
0.13879678827774575
],
[
0.8340434923720598,
-0.3091730515800595,
0.35233334419231993
],
[
-0.21087053080676574,
-0.5067399089511623,
0.9437503388301706
],
[
-0.24846200519611197,
0.9036645611844621,
-2.352563346352643
],
[
1.1377266483983042,
-2.1620388194549967,
1.3975556861498786
],
[
-0.6992288297555055,
0.6150677769052341,
-1.9268492655397391
],
[
-0.4295383611358971,
0.06079430546343667,
0.3202976787947177
],
[
-0.5327843897538586,
-0.3646752018034678,
-1.0095640393201009
],
[
-0.34213020418554935,
1.783114606750833,
-1.183848709306975
],
[
0.08420918700560098,
-1.854431212025749,
0.32221914223855297
],
[
0.11012704462490754,
1.0555299894547299,
-0.3302970075131555
],
[
0.0475365979779083,
0.08349714841955325,
0.6276607126779664
],
[
0.7986280287164452,
-0.10094382834187891,
1.659856477823787
],
[
-0.08263290182881441,
1.2391943151153022,
-1.170544602230273
],
[
-0.0012085402300679728,
-0.07166308446508135,
1.74779888053419
],
[
0.3378792210801742,
-0.3140940100906988,
0.7888277412349111
],
[
-1.6751770157318664,
2.4170024047489247,
1.1832589574939272
],
[
1.4555161474234113,
-0.5680740975081612,
0.412645007179343
],
[
-1.596687987671793,
0.22365079950834857,
2.815180279584952
],
[
-0.5848213144345703,
0.03555956257287615,
0.5392673232869972
],
[
-0.22248300419030556,
2.3699350063752207,
-2.372935802365142
],
[
-0.05831648056655677,
-2.4743817870301896,
1.899768382653819
],
[
0.7887887135414007,
-2.886796097176781,
-1.2664009539025343
],
[
0.6734488699866027,
1.0927493998326088,
1.5704006678872533
],
[
0.33885708162313255,
0.578069523457248,
-0.5806193327666029
],
[
-0.25748043788431835,
-0.6305661076393061,
-0.40077061460824354
],
[
1.4080107716003114,
0.6342260380085162,
-2.968381322255358
],
[
-0.18240720028849433,
-0.9209755114615789,
0.8677764287963311
],
[
0.3657831546581279,
0.6525907360104174,
-2.10089109654477
],
[
-0.674632710023089,
-0.13177223708688868,
0.06172143000483135
]
] | null | [] | null | null | null | -50,081.142558 | null | 1.658932 | 4.825388 | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} | MD_8281391655852507181021651 | 2024-08-16T14:36:13 | 4227042133647645584590146443357666120011430815232620430556379816580002275994104109979743380229225189427071474072773122020566825410980242766435296450124463 | PO_4227042133647645584590146 | null | null | null | [
"md22_AT-AT_661"
] | [
"DS_eqt5dbhsmm68_0"
] | 2023-12-02T04:20:43 | 10497001104720585126691274884976033650063881806682125743121633118718074423426651635822632009132753782477220606292336065406586580760825974718857964067045731 | CO_1049700110472058512669127 | MD22_AT_AT | [
"Stefan Chmiela",
"Valentin Vassilev-Galindo",
"Oliver T. Unke",
"Adil Kabylda",
"Huziel E. Sauceda",
"Alexandre Tkatchenko",
"Klaus-Robert Müller"
] | Dataset containing MD trajectories of AT-AT DNA base pairs from the MD22 benchmark set. {DESC} | [
"C",
"H",
"N",
"O"
] | 4 | 19,999 | 20,001 | 1,200,060 | 0 | 19,999 | 0 | 19,999 | 0 | 19,999 | -50,081.058815 | 0.225768 | 0 | 2023-12-01T23:24:59 | [
[
0,
0,
0
]
] | [
0
] | 2023 | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | CC0-1.0 | {'source-publication': 'https://doi.org/10.1126/sciadv.adf0873', 'source-data': 'http://sgdml.org/', 'other': None} | 10.60732/3e801453 | 10775358422582224270499042887942434282022649429522670162902419769876441891219243980389007507223712799641938009572539669549945113269428991556737039047300460 | DS_eqt5dbhsmm68_0 | MD22_AT_AT__Chmiela-Vassilev-Galindo-Unke-Kabylda-Sauceda-Tkatchenko-Müller__DS_eqt5dbhsmm68_0 |
C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | 4 | 60 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-6.0623,
-2.82799,
-7.26239
],
[
-6.17031,
-2.99492,
-5.9656
],
[
-6.52585,
-4.09446,
-5.38221
],
[
-6.68064,
-5.07497,
-6.22538
],
[
-6.46463,
-5.07683,
-7.59978
],
[
-6.27698,
-3.7938,
-8.13396
],
[
-6.91707,
-6.44506,
-5.95286
],
[
-6.85246,
-7.06194,
-7.18321
],
[
-6.53232,
-6.33463,
-8.19375
],
[
-6.18773,
-3.64042,
-9.44149
],
[
-5.76355,
-2.21911,
-5.36354
],
[
-7.15353,
-6.83684,
-5.04876
],
[
-7.01517,
-8.10284,
-7.31991
],
[
-6.63544,
-4.45791,
-9.92211
],
[
-5.97872,
-2.7885,
-10.0427
],
[
-4.59893,
-0.358243,
-7.75902
],
[
-4.17619,
0.321658,
-6.63023
],
[
-3.24841,
1.31269,
-6.94735
],
[
-2.60016,
1.45944,
-8.20126
],
[
-3.0983,
0.796104,
-9.27784
],
[
-4.09427,
-0.191161,
-9.07572
],
[
-4.48302,
-1.07554,
-9.89859
],
[
-4.65719,
0.156286,
-5.51965
],
[
-2.47116,
0.911212,
-10.696
],
[
-5.30677,
-1.17662,
-7.58968
],
[
-2.68622,
1.6476,
-6.14563
],
[
-1.71123,
2.15121,
-8.30369
],
[
-1.37131,
1.16471,
-10.6224
],
[
-2.8573,
1.92013,
-11.0737
],
[
-2.82249,
0.0479425,
-11.3297
],
[
0.915746,
3.95924,
-3.212
],
[
1.65447,
2.88983,
-3.54972
],
[
3.00879,
2.7284,
-3.6149
],
[
3.59503,
3.86017,
-3.3871
],
[
2.99399,
5.12109,
-3.19243
],
[
1.6122,
5.10937,
-2.97036
],
[
4.92356,
4.08022,
-3.24052
],
[
5.04554,
5.41518,
-2.78879
],
[
3.92518,
6.03014,
-2.74306
],
[
0.893882,
6.21528,
-2.63681
],
[
1.07489,
1.90699,
-3.88509
],
[
5.72265,
3.43616,
-3.23237
],
[
6.05158,
5.85743,
-2.64607
],
[
1.2096,
7.09039,
-2.20146
],
[
0.001997,
5.98052,
-2.21309
],
[
-1.73644,
3.54209,
-2.78714
],
[
-2.25975,
2.86011,
-3.8186
],
[
-3.61441,
2.42708,
-3.60877
],
[
-4.48109,
2.99203,
-2.68601
],
[
-4.02276,
3.92424,
-1.73808
],
[
-2.60327,
4.10936,
-1.78372
],
[
-1.87483,
4.89667,
-1.07631
],
[
-1.67401,
2.49726,
-4.82597
],
[
-4.87796,
4.44454,
-0.520424
],
[
-0.781037,
3.82797,
-2.91548
],
[
-4.06626,
1.82376,
-4.29195
],
[
-5.51169,
2.86555,
-2.64778
],
[
-5.82196,
4.8318,
-0.945743
],
[
-4.29968,
5.18444,
0.0579439
],
[
-5.03725,
3.60451,
0.179195
]
] | [
false,
false,
false
] | [
0,
0,
0
] | 0 | 4845757288748748628912726137383658833301254133164554138733285758246256227972057578115921089696108459264170186851810368913941714575415697213493073666487877 | 1 | FHI-aims | DFT-PBE+MBE | null | [
[
0.3840277340922245,
2.426824374282409,
-1.0416187849234193
],
[
0.7030925714130483,
0.3141538525540816,
-0.2671597395159698
],
[
-0.5765604526415073,
-0.8244470161788584,
2.367090321159342
],
[
-0.12498271933917277,
-2.8090876229869184,
-0.49823187176586575
],
[
-0.13990907754279594,
0.4095930415468192,
-0.4200398878175111
],
[
0.6480591871528054,
-0.4270635717262902,
0.39824812468434606
],
[
-0.14438338578325915,
1.0843714549590142,
-0.4782280106365222
],
[
-0.057255794585148255,
-1.5497940457136912,
1.1142710045984732
],
[
-0.2387640569997833,
1.8874746591980007,
-0.2975393297856083
],
[
-0.8251668603036083,
-0.20261920911656084,
-3.4586775630074147
],
[
-0.0743056929567835,
1.0614361804059904,
0.6935958326588184
],
[
0.014617519055643168,
-0.10704125499134133,
-0.08921297095469044
],
[
-0.17653049692788597,
-1.0180157031703263,
0.33719450187958383
],
[
0.8851784436916392,
1.0539168447896274,
0.1346919422025156
],
[
-0.15854610211719292,
-1.0124694342814407,
1.6847865011562377
],
[
-0.48301107129675763,
-0.2857685774228313,
0.31035168792407763
],
[
-0.3556845221417578,
0.46709644516523985,
-2.159705830665145
],
[
1.9569352808259708,
0.4107812179936955,
-0.2216864056016517
],
[
-0.8114898219333612,
-0.018445745512091438,
0.6975723209865028
],
[
1.7150936733723627,
0.3732964192999447,
-1.4611664901616588
],
[
-1.7639216543644305,
-3.321781423403632,
0.35944072082162715
],
[
0.5483954671580721,
1.7090010167743293,
0.29816724201008893
],
[
0.1374056678246147,
0.07516430221401525,
1.0256174305841004
],
[
-0.6245298243763435,
1.7329943754625272,
0.8285666060494148
],
[
0.9462524476252347,
0.6670439918404852,
-0.46945545241743214
],
[
-0.1535891514003161,
0.29558100685345756,
0.0730841261499038
],
[
-1.0582662644108571,
-0.6897060725389351,
0.5598088993047081
],
[
-0.7790621450364975,
-1.0127643101879646,
-0.18965204112716644
],
[
0.036912262429951256,
-1.2746921705683278,
-0.1877344804526822
],
[
0.7179577862301717,
0.8713366217265698,
0.4536145452625454
],
[
1.2947784234950828,
0.08734744720488691,
-0.14475198066641423
],
[
-0.6351366841904287,
-2.808393797324509,
-1.0308558143352922
],
[
-2.3331752554986878,
-1.2435437347365317,
-0.359500996926049
],
[
0.7293972368391481,
1.2427501716351508,
-0.20763340045058643
],
[
-0.23241858767600948,
-0.4291229330205294,
1.401809704742527
],
[
-0.18396874166995472,
0.7288118214364901,
-0.4644945989312042
],
[
1.728866112771191,
1.0219835186772306,
0.8277990614103743
],
[
1.9633748502552089,
-1.0252444992905554,
-0.7473369666228237
],
[
-0.969153030895138,
1.4118875224890248,
-0.22925040624503218
],
[
-0.9409706997701426,
0.2518895039684148,
0.7697041714147496
],
[
0.8499928097866979,
2.110457217865241,
0.9092064936629579
],
[
-0.7463179101811597,
-0.006910850510429741,
-0.1528003583503643
],
[
-0.6430549695626769,
-0.2703855952051349,
0.14586513721354244
],
[
0.8798750137845969,
-0.7576532869407747,
-0.5304427281432265
],
[
-0.5371771734789886,
-0.20750200721576764,
-0.09243492387450451
],
[
-4.403538022897441,
-0.92763190141032,
-0.05892921535467215
],
[
-1.5195389104222474,
-1.444081033224825,
0.28475342375051843
],
[
-1.1375531919827018,
0.9306673886833615,
0.6436187029133847
],
[
3.1449946446216934,
2.1708981058818884,
1.3328390974886333
],
[
-0.17033203191633514,
-1.6155166815854303,
0.0564908517923418
],
[
4.511384549298216,
2.897290210320725,
1.0165760149208267
],
[
-2.1954031609961135,
-0.8691033703756894,
-0.050986646084239494
],
[
0.574700132584172,
-0.2049123029308242,
-0.9297654153222291
],
[
1.0548448366131002,
-0.6310517856029928,
-1.4037784350596136
],
[
1.7001850944513386,
0.6112430629412018,
0.237865119125924
],
[
0.30227859270090424,
-0.40668721294444043,
-0.4693513785680707
],
[
-1.8881598120396301,
-1.1631857137983423,
-0.6969608871215044
],
[
0.1704391412529696,
0.023132667953979256,
0.5704504504019138
],
[
-0.23851081063300383,
0.12281451414414311,
-0.4577341351331018
],
[
-0.2786794137171623,
0.11341404370057251,
-0.26595378378649426
]
] | null | [] | null | null | null | -50,081.622137 | null | 1.727913 | 5.457134 | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} | MD_8281391655852507181021651 | 2024-08-16T15:02:21 | 3174268533011083437001501376834033249173661309591771016573574001543430524985051297338528915161269250755685382194667127424438946333751770927122396665957983 | PO_3174268533011083437001501 | null | null | null | [
"md22_AT-AT_15536"
] | [
"DS_eqt5dbhsmm68_0"
] | 2023-12-02T04:20:44 | 10510138864295283753744535495261822283461829876544934946999020605076003233740864191897191177559846576489367811247148813680593184361694860517446647400940282 | CO_1051013886429528375374453 | MD22_AT_AT | [
"Stefan Chmiela",
"Valentin Vassilev-Galindo",
"Oliver T. Unke",
"Adil Kabylda",
"Huziel E. Sauceda",
"Alexandre Tkatchenko",
"Klaus-Robert Müller"
] | Dataset containing MD trajectories of AT-AT DNA base pairs from the MD22 benchmark set. {DESC} | [
"C",
"H",
"N",
"O"
] | 4 | 19,999 | 20,001 | 1,200,060 | 0 | 19,999 | 0 | 19,999 | 0 | 19,999 | -50,081.058815 | 0.225768 | 0 | 2023-12-01T23:24:59 | [
[
0,
0,
0
]
] | [
0
] | 2023 | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | CC0-1.0 | {'source-publication': 'https://doi.org/10.1126/sciadv.adf0873', 'source-data': 'http://sgdml.org/', 'other': None} | 10.60732/3e801453 | 10775358422582224270499042887942434282022649429522670162902419769876441891219243980389007507223712799641938009572539669549945113269428991556737039047300460 | DS_eqt5dbhsmm68_0 | MD22_AT_AT__Chmiela-Vassilev-Galindo-Unke-Kabylda-Sauceda-Tkatchenko-Müller__DS_eqt5dbhsmm68_0 |
C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | 4 | 60 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-7.12757,
-0.607949,
-7.99723
],
[
-7.78914,
-0.305494,
-6.90484
],
[
-8.92189,
-0.971949,
-6.4769
],
[
-9.36639,
-1.94266,
-7.28116
],
[
-8.70308,
-2.34025,
-8.55175
],
[
-7.56848,
-1.56057,
-8.91537
],
[
-10.449,
-2.71476,
-7.1494
],
[
-10.3382,
-3.72739,
-8.17381
],
[
-9.36742,
-3.44904,
-9.03518
],
[
-6.953,
-1.77694,
-10.1161
],
[
-7.45916,
0.383166,
-6.17212
],
[
-10.8557,
-3.00777,
-6.26294
],
[
-11.1557,
-4.42218,
-8.36768
],
[
-7.23174,
-2.64686,
-10.5381
],
[
-5.9751,
-1.41491,
-10.2052
],
[
-3.9661,
-0.392955,
-7.80232
],
[
-3.45216,
0.292872,
-6.75955
],
[
-2.12002,
0.408027,
-6.6484
],
[
-1.2979,
-0.240994,
-7.6149
],
[
-1.79719,
-1.046,
-8.67153
],
[
-3.25188,
-0.928606,
-8.83323
],
[
-3.83833,
-1.19743,
-9.90391
],
[
-4.3213,
0.772123,
-6.00679
],
[
-0.966539,
-1.41642,
-9.87318
],
[
-5.04764,
-0.359684,
-8.07048
],
[
-1.83508,
0.826853,
-5.76592
],
[
-0.24141,
-0.213349,
-7.3774
],
[
-1.42581,
-1.12569,
-10.8399
],
[
-0.705608,
-2.43373,
-9.95523
],
[
-0.083041,
-0.736117,
-9.76778
],
[
1.42974,
3.93413,
-2.63191
],
[
1.62407,
4.18982,
-3.9475
],
[
2.78714,
4.04135,
-4.54958
],
[
3.80004,
3.77007,
-3.75919
],
[
3.7614,
3.76364,
-2.31208
],
[
2.41983,
3.7394,
-1.76573
],
[
5.11626,
3.55321,
-4.06429
],
[
5.7587,
3.30022,
-2.91607
],
[
4.98678,
3.41978,
-1.79592
],
[
2.03973,
3.23515,
-0.508441
],
[
0.74378,
4.45021,
-4.62958
],
[
5.55485,
3.62571,
-4.99091
],
[
6.80842,
3.17116,
-2.83161
],
[
2.8126,
3.20817,
0.122469
],
[
1.08719,
3.673,
0.0427367
],
[
-1.02892,
2.62184,
-2.40375
],
[
-1.56705,
2.01998,
-3.55074
],
[
-2.87708,
1.79801,
-3.58624
],
[
-3.56837,
1.75749,
-2.39627
],
[
-3.05098,
2.28788,
-1.16935
],
[
-1.69361,
2.70366,
-1.14169
],
[
-1.0727,
3.15125,
-0.1183
],
[
-0.875316,
1.71046,
-4.54608
],
[
-3.66164,
1.96598,
0.11258
],
[
-0.149494,
3.14599,
-2.50945
],
[
-3.43516,
1.39325,
-4.39156
],
[
-4.49952,
1.27069,
-2.50225
],
[
-3.15953,
1.05935,
0.455844
],
[
-4.76972,
1.65281,
0.029472
],
[
-3.5814,
2.78072,
0.849765
]
] | [
false,
false,
false
] | [
0,
0,
0
] | 0 | 1340445240880987020801117791295309362913082576742022988119865589102873277810030683409630721201900328911761276500663151740749505625138997919276825044490947 | 1 | FHI-aims | DFT-PBE+MBE | null | [
[
1.0844538467564253,
-0.28731017131649744,
-2.3335308411506728
],
[
-2.5937588286581326,
-3.0568310849813973,
0.08763018116231878
],
[
0.0579309736828805,
0.6176522774977095,
0.10829187574783443
],
[
2.930984119051486,
1.6572459587689712,
-1.6980472441290393
],
[
-1.2987158841292565,
0.6635748635284378,
2.5454382076817015
],
[
-0.5305771568653184,
-0.1190947413115502,
0.9590708767382502
],
[
-0.6144173153467252,
-2.8941072850944214,
-0.460010750587883
],
[
0.32764182343132214,
1.9036061058490215,
-0.47431656846468867
],
[
-0.21920771342269374,
-0.36824753668279864,
-0.03677792043606722
],
[
0.8416755746585641,
1.1737058454046263,
1.1660911087596821
],
[
0.8815922322990601,
1.0164849503026356,
0.3122501683928456
],
[
-0.09331434790160853,
0.5686031395757485,
0.06318106574212531
],
[
0.25766516896693487,
-0.10050238176417088,
0.23450830384297908
],
[
0.21215931197469132,
-0.2609430615807807,
-0.41619392544256756
],
[
-0.6546635401768658,
-0.5372335468140593,
-0.11015870042075497
],
[
-1.7866140899356107,
-0.7857185349852386,
-1.987715121774612
],
[
-2.902246727396563,
0.18189637114454535,
0.3017243994530546
],
[
0.4996281959114649,
-1.6599128511588577,
-2.064907563128058
],
[
-1.0362329632189657,
-1.2555512551066061,
0.10334099600550371
],
[
-0.19080769449611723,
2.4290532892229,
1.3324141292704075
],
[
0.20104726035016435,
-0.39834439299500535,
-1.7602487147640504
],
[
0.0863734894312796,
-0.3090329855244606,
0.494077590612189
],
[
0.9129878435230896,
0.842915788030121,
1.6381787622838804
],
[
0.4152056575146731,
2.39397606557771,
0.33970528349542817
],
[
1.7607994388835875,
0.2467920535549001,
1.2957454430120658
],
[
1.440113217717921,
0.5442628680563455,
0.42385072526829526
],
[
0.25651038288006206,
0.35446468989903407,
-0.1457688689028831
],
[
-0.2864996962145953,
-0.06881753196712442,
0.5395752084246914
],
[
0.5124422886140902,
-1.4607241763018728,
0.08344814698214557
],
[
-0.013105542844941184,
-0.9231653987085588,
-0.3488741896241696
],
[
-1.2773633993686044,
1.0297630389169974,
-0.8026738996103706
],
[
-0.4326965688229773,
-0.2893079555831978,
0.11230522356383434
],
[
0.09438414034483618,
0.31997981991312635,
-1.759060538317174
],
[
-0.2871492904910262,
0.9325363815614771,
2.0315345487661616
],
[
-0.8932528398379298,
-1.1584633628835679,
-0.5225721432852689
],
[
-0.037415763040341055,
-1.0526506129557303,
0.3867609735610789
],
[
-0.07441497049861301,
-0.12938937957755106,
-1.4044722607220232
],
[
-0.6148856476688517,
0.581655734849827,
2.9429612845488298
],
[
0.793502391635395,
0.0004231321820666624,
-1.5354622093745451
],
[
-2.2859690919925018,
2.291866610122983,
0.6534059811637486
],
[
0.9503677010854011,
-0.40008199263830213,
1.1924955116247535
],
[
-0.39620654267270605,
-0.14871112335253836,
0.4438662947056921
],
[
0.8891722776608838,
-0.31264217989210696,
-0.20963335292248178
],
[
0.734722348798141,
-0.1298390653350002,
0.6498587974646801
],
[
2.8533146725551335,
-1.5990773497967155,
-2.4824431739453097
],
[
-1.8837930467768402,
-0.7089857531331389,
0.004422791685029304
],
[
2.5951378071621716,
0.5926702172405777,
-0.9404980310376261
],
[
-2.9108978661247313,
-0.7838278600551729,
1.3916668408401778
],
[
1.8049831243479022,
1.9125738025356638,
2.02777488095798
],
[
-1.270026192988624,
-1.9841028919196926,
-2.9674186391487645
],
[
2.3732263418612756,
1.7150373000372918,
0.5105472772736342
],
[
-1.2192945278353198,
-0.90790123413555,
-1.9615275394290437
],
[
0.16788933194361472,
0.35667886104419844,
0.3169079067928083
],
[
-2.4070546793141285,
-0.5676014287756448,
0.7767898659921065
],
[
0.9429350936768393,
0.013529773873400687,
0.16808750589844043
],
[
0.9498603410697641,
0.30893758449587927,
-0.08151150610194507
],
[
-1.2721076699758525,
-0.2970705638224429,
0.29977778482895695
],
[
0.1846777447687294,
-0.023090387952676174,
0.6595506746864627
],
[
1.3508438734281594,
0.6042180781093057,
-0.03430447531368128
],
[
0.11845381985589944,
-0.27582345383426926,
-0.05911221187313265
]
] | null | [] | null | null | null | -50,081.162745 | null | 1.826351 | 4.106212 | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} | MD_8281391655852507181021651 | 2024-08-16T15:20:15 | 11079281527969284896827570861505004137311155876873154128279174681697338283533825816646267040959156142536158630432833078583642300526295119936554389722754876 | PO_1107928152796928489682757 | null | null | null | [
"md22_AT-AT_17615"
] | [
"DS_eqt5dbhsmm68_0"
] | 2023-12-02T04:20:43 | 10514581102662518681566403993411661183132901883058183288808488600621650249774220935581312823761620692046965444744731667805174943495066789645693779751359958 | CO_1051458110266251868156640 | MD22_AT_AT | [
"Stefan Chmiela",
"Valentin Vassilev-Galindo",
"Oliver T. Unke",
"Adil Kabylda",
"Huziel E. Sauceda",
"Alexandre Tkatchenko",
"Klaus-Robert Müller"
] | Dataset containing MD trajectories of AT-AT DNA base pairs from the MD22 benchmark set. {DESC} | [
"C",
"H",
"N",
"O"
] | 4 | 19,999 | 20,001 | 1,200,060 | 0 | 19,999 | 0 | 19,999 | 0 | 19,999 | -50,081.058815 | 0.225768 | 0 | 2023-12-01T23:24:59 | [
[
0,
0,
0
]
] | [
0
] | 2023 | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | CC0-1.0 | {'source-publication': 'https://doi.org/10.1126/sciadv.adf0873', 'source-data': 'http://sgdml.org/', 'other': None} | 10.60732/3e801453 | 10775358422582224270499042887942434282022649429522670162902419769876441891219243980389007507223712799641938009572539669549945113269428991556737039047300460 | DS_eqt5dbhsmm68_0 | MD22_AT_AT__Chmiela-Vassilev-Galindo-Unke-Kabylda-Sauceda-Tkatchenko-Müller__DS_eqt5dbhsmm68_0 |
C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | 4 | 60 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-6.62704,
-2.15456,
-7.33229
],
[
-6.83138,
-2.20649,
-6.04477
],
[
-6.79371,
-3.27157,
-5.27991
],
[
-6.54798,
-4.34663,
-5.92512
],
[
-6.28969,
-4.48049,
-7.34836
],
[
-6.24925,
-3.21162,
-8.05672
],
[
-6.35271,
-5.68215,
-5.55255
],
[
-6.05022,
-6.45228,
-6.68401
],
[
-6.02162,
-5.74642,
-7.7989
],
[
-5.85234,
-2.82988,
-9.32454
],
[
-7.12526,
-1.31511,
-5.45952
],
[
-6.54299,
-6.09945,
-4.6544
],
[
-5.84818,
-7.50231,
-6.51759
],
[
-5.77638,
-3.59107,
-9.98177
],
[
-5.65907,
-1.83477,
-9.51644
],
[
-4.81756,
-0.0172823,
-8.0734
],
[
-4.27092,
0.558598,
-6.9161
],
[
-3.16985,
1.31301,
-7.14383
],
[
-2.46135,
1.28438,
-8.37991
],
[
-3.05853,
0.794677,
-9.53783
],
[
-4.17122,
-0.0774927,
-9.38768
],
[
-4.62487,
-0.755991,
-10.3198
],
[
-4.71312,
0.528742,
-5.7403
],
[
-2.42012,
0.832806,
-10.8823
],
[
-5.7139,
-0.527673,
-7.94159
],
[
-2.63448,
1.67599,
-6.29392
],
[
-1.50017,
1.76384,
-8.23402
],
[
-1.42345,
1.00535,
-10.5789
],
[
-2.81206,
1.56955,
-11.5473
],
[
-2.52336,
-0.181401,
-11.3169
],
[
0.986978,
2.90035,
-2.61426
],
[
1.49753,
2.18422,
-3.63714
],
[
2.62569,
2.39829,
-4.28139
],
[
3.38372,
3.36721,
-3.70121
],
[
3.06741,
4.12719,
-2.51732
],
[
1.68148,
3.95976,
-2.11098
],
[
4.67326,
3.78784,
-3.98784
],
[
5.10187,
4.5743,
-2.93317
],
[
4.13949,
4.92526,
-2.06634
],
[
0.956969,
4.99356,
-1.41144
],
[
0.902158,
1.31562,
-3.94109
],
[
5.30918,
3.42226,
-4.70355
],
[
6.14109,
4.98967,
-2.91629
],
[
1.44667,
5.89346,
-1.22858
],
[
0.0619858,
4.69157,
-1.08719
],
[
-1.81502,
3.3033,
-2.81503
],
[
-2.36495,
2.63277,
-3.8824
],
[
-3.7148,
2.98455,
-4.13469
],
[
-4.59211,
3.6326,
-3.17547
],
[
-3.99964,
4.03439,
-1.97952
],
[
-2.53207,
3.86025,
-1.7744
],
[
-1.9346,
4.13219,
-0.74238
],
[
-1.71444,
2.11092,
-4.77472
],
[
-4.81087,
4.99696,
-1.11668
],
[
-0.736021,
3.25744,
-2.75412
],
[
-4.20467,
2.44391,
-4.80921
],
[
-5.57028,
3.64606,
-3.54989
],
[
-5.88226,
4.71539,
-1.3842
],
[
-4.66385,
5.92023,
-1.69108
],
[
-4.61159,
4.94762,
0.00970192
]
] | [
false,
false,
false
] | [
0,
0,
0
] | 0 | 2467002911191799122036996170762694170685950701204226624368478596379676096302546690578249333307697244074145492197071995138705220509475213026345756262804815 | 1 | FHI-aims | DFT-PBE+MBE | null | [
[
0.17703959150767892,
1.6845566714055649,
-0.29409882178213526
],
[
-0.8682837888119681,
1.1224408017733452,
1.2096199962550978
],
[
-0.4432158331471832,
0.24700497130505203,
2.634295592984407
],
[
1.2843103288134794,
-3.8281093733677385,
-3.52265696190235
],
[
-0.04744683428283407,
2.2492093411159697,
-1.216809764681816
],
[
0.0569153863695286,
0.005505636723531017,
-0.4328878045211789
],
[
-0.09123070270918504,
-0.09353680575461859,
-0.018906922757074247
],
[
-0.4162160411355568,
0.8424561285287747,
0.8581582705511797
],
[
0.265642863161527,
-0.25742102906197456,
0.8117239880944245
],
[
-0.9346135221383156,
-2.4153458959799217,
1.8504330416461139
],
[
0.27776833389421085,
0.12531185288777827,
-0.7791532096546888
],
[
0.03034125640179047,
0.0898170329220257,
0.35122452405558174
],
[
-0.025290465764072772,
-0.20724615900275414,
-0.37111260302751076
],
[
0.42460309247097056,
0.29082960198906954,
-0.498834632810084
],
[
-0.03123598795757141,
-0.6250371843919805,
-0.6845110528916442
],
[
0.6108614588268766,
-0.013884578971515342,
-0.4157060792736859
],
[
-1.0095640393201009,
0.2760914439963749,
1.0264109936854813
],
[
2.806923754202279,
0.13449420188872888,
-1.4267007003814673
],
[
-2.1660413262450215,
0.23172606293671702,
0.912424110172382
],
[
1.1816371400080445,
0.24798413277112744,
1.2808845646053326
],
[
-1.658481835730138,
0.7312965845899941,
1.2452782988925555
],
[
-0.16377971581695552,
0.3799892350959622,
0.6017940247012626
],
[
-0.394070860555602,
-0.40614082523529305,
-1.527166656298362
],
[
-0.19994624575212827,
-1.5458132209756168,
1.0234925894929714
],
[
0.19303314030829571,
-0.36260369856013647,
0.23032713694488388
],
[
-0.5257030315868916,
-0.5642927476480296,
-0.6061954812471728
],
[
0.23436173317179507,
0.1697951843100458,
-0.686189243712597
],
[
1.7655738267230432,
0.4617453147439067,
-0.707537392062859
],
[
-0.32407859501381037,
0.7042417201664141,
-0.546344345043574
],
[
0.14667647959752253,
0.4729462627814299,
-0.14850774570524458
],
[
0.1895991369204077,
1.145319702991298,
0.3551767284850818
],
[
-0.33083949245295186,
-0.22262827393837256,
0.5980690481762015
],
[
1.359854934218703,
0.7024681283168798,
-0.18850289237380075
],
[
-0.22281690779034014,
0.3393839554855248,
1.1683330329313426
],
[
-1.0320439907821684,
-0.3584268680724313,
-0.3071969493653095
],
[
-0.3342687257894108,
2.290296829561781,
0.1366511324167444
],
[
0.49631951478384967,
-0.6253277238881145,
0.2115196914421576
],
[
0.017960934830482805,
1.4814955820702569,
0.05314531117641103
],
[
-0.05462923081188932,
-1.6206683371288206,
-1.2366705242682878
],
[
3.1362524412753343,
-1.904451705875083,
-1.740214498761976
],
[
-0.022975603169651308,
0.24032776658643867,
-0.09743220320800888
],
[
-0.43597836420617425,
-0.024580465290908363,
0.252706050044863
],
[
-0.9495871472151903,
-0.3977637476437764,
-0.02336644383810735
],
[
-0.7482346035735659,
-1.203878588898659,
0.12406556854167522
],
[
-1.0941890880821086,
0.3343602240486411,
0.6925724398067644
],
[
0.4666497948950638,
-0.8327122143823115,
-0.6460904568357185
],
[
-1.5286974091660526,
2.8197942202399746,
-0.9868629309281403
],
[
-0.6658948430871194,
0.7430699387990052,
2.6155536272785707
],
[
5.175028795392895,
-1.4985897118278708,
0.3852965677723559
],
[
-0.9402031551311019,
0.3518116740223958,
-1.1290494912077955
],
[
-0.9615296214294138,
-0.558703114655243,
-0.15244260449318442
],
[
0.24009229950225847,
0.8570785043640549,
0.8396114433128958
],
[
0.791455605931287,
-1.2513362642074684,
-0.4622266562972033
],
[
-0.7634944317361846,
-1.4357507888655212,
-0.3604346260830288
],
[
-0.8111472455125466,
-0.44939955436340784,
0.3349347984253239
],
[
-0.29944041210061034,
-1.0205828581212415,
-0.9902193125700463
],
[
-1.603530843267306,
0.42937704666938686,
0.033694472464111634
],
[
0.8233499043501734,
0.38973401652450357,
0.8812713379301959
],
[
0.10246027105528265,
0.6901483863987212,
1.098174249230573
],
[
-0.15602664768056845,
0.4421230577288883,
-1.612845452785154
]
] | null | [] | null | null | null | -50,081.208914 | null | 1.56916 | 5.401402 | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} | MD_8281391655852507181021651 | 2024-08-16T14:35:41 | 6894190720082654867825607668593486246626048160801135900791260483634966103050441090084800900349523602093671543558872160342398949461342855348411636259940788 | PO_6894190720082654867825607 | null | null | null | [
"md22_AT-AT_16026"
] | [
"DS_eqt5dbhsmm68_0"
] | 2023-12-02T04:20:44 | 10518334503275656882659813820536764370772425232825665048683513099775249691612293906864931938653753561359075922451287919896221401472958308907561536680453289 | CO_1051833450327565688265981 | MD22_AT_AT | [
"Stefan Chmiela",
"Valentin Vassilev-Galindo",
"Oliver T. Unke",
"Adil Kabylda",
"Huziel E. Sauceda",
"Alexandre Tkatchenko",
"Klaus-Robert Müller"
] | Dataset containing MD trajectories of AT-AT DNA base pairs from the MD22 benchmark set. {DESC} | [
"C",
"H",
"N",
"O"
] | 4 | 19,999 | 20,001 | 1,200,060 | 0 | 19,999 | 0 | 19,999 | 0 | 19,999 | -50,081.058815 | 0.225768 | 0 | 2023-12-01T23:24:59 | [
[
0,
0,
0
]
] | [
0
] | 2023 | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | CC0-1.0 | {'source-publication': 'https://doi.org/10.1126/sciadv.adf0873', 'source-data': 'http://sgdml.org/', 'other': None} | 10.60732/3e801453 | 10775358422582224270499042887942434282022649429522670162902419769876441891219243980389007507223712799641938009572539669549945113269428991556737039047300460 | DS_eqt5dbhsmm68_0 | MD22_AT_AT__Chmiela-Vassilev-Galindo-Unke-Kabylda-Sauceda-Tkatchenko-Müller__DS_eqt5dbhsmm68_0 |
C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | 4 | 60 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.23327,
-2.4675,
-4.67714
],
[
0.997285,
-2.99028,
-4.74214
],
[
1.42641,
-4.06578,
-3.94744
],
[
0.437147,
-4.5887,
-3.19081
],
[
-0.929132,
-4.27579,
-3.30026
],
[
-1.25334,
-3.10222,
-4.05438
],
[
0.421521,
-5.71773,
-2.39893
],
[
-0.937617,
-5.90947,
-2.02856
],
[
-1.75127,
-5.00585,
-2.50142
],
[
-2.51927,
-2.6875,
-4.41811
],
[
1.846,
-2.50736,
-5.24775
],
[
1.22405,
-6.24519,
-2.29522
],
[
-1.14024,
-6.65288,
-1.35171
],
[
-3.3721,
-3.02847,
-3.94515
],
[
-2.60103,
-2.42824,
-5.43868
],
[
-0.550674,
-0.246136,
-6.24339
],
[
0.270197,
0.887895,
-6.24592
],
[
-0.152385,
1.96385,
-6.99356
],
[
-1.13485,
1.96634,
-7.9362
],
[
-1.96401,
0.887085,
-7.93525
],
[
-1.74178,
-0.186734,
-7.00099
],
[
-2.45842,
-1.19953,
-7.0688
],
[
1.33764,
0.987829,
-5.65744
],
[
-3.09554,
0.766074,
-8.93931
],
[
-0.39903,
-1.1273,
-5.78701
],
[
0.490263,
2.77443,
-7.17633
],
[
-1.41363,
2.72176,
-8.5972
],
[
-4.00038,
0.254823,
-8.42519
],
[
-2.7528,
0.192048,
-9.79139
],
[
-3.30253,
1.75616,
-9.35433
],
[
-4.71815,
5.62013,
-5.56022
],
[
-4.19982,
6.05852,
-6.75857
],
[
-4.62311,
5.76443,
-8.00591
],
[
-5.74972,
4.95365,
-7.97077
],
[
-6.51665,
4.63351,
-6.85204
],
[
-5.90803,
5.03604,
-5.5977
],
[
-6.41746,
4.2397,
-9.04663
],
[
-7.28269,
3.38431,
-8.44769
],
[
-7.49341,
3.60428,
-7.17551
],
[
-6.50472,
4.61195,
-4.45402
],
[
-3.161,
6.50698,
-6.71599
],
[
-6.11654,
4.3353,
-10.0315
],
[
-8.05131,
2.7195,
-8.91934
],
[
-7.48445,
4.34607,
-4.57234
],
[
-6.29298,
5.16164,
-3.47541
],
[
-2.91773,
3.48849,
-3.47028
],
[
-1.7231,
3.33199,
-4.17681
],
[
-1.08051,
2.069,
-3.95028
],
[
-1.8455,
1.01559,
-3.42522
],
[
-3.05791,
1.16021,
-2.83336
],
[
-3.65381,
2.46552,
-2.74533
],
[
-4.67529,
2.86185,
-2.21575
],
[
-1.26797,
4.15438,
-4.91831
],
[
-3.88136,
-0.0917442,
-2.77013
],
[
-3.36078,
4.39892,
-3.667
],
[
-0.317089,
1.94475,
-4.66546
],
[
-1.52976,
-0.000184725,
-3.67881
],
[
-4.94724,
0.146786,
-3.05752
],
[
-4.0733,
-0.64644,
-1.74748
],
[
-3.61841,
-0.664145,
-3.70191
]
] | [
false,
false,
false
] | [
0,
0,
0
] | 0 | 8744497025219543773476053634177656264681762958961353818708640027415339432162555742972719303035252481646517794712551477479584856109108705483406033292131294 | 1 | FHI-aims | DFT-PBE+MBE | null | [
[
0.3507058893729306,
-0.055648720894592274,
-1.146477524565444
],
[
0.5661747497573153,
-1.9226256018198213,
3.1998762545182844
],
[
-0.5087823582448802,
0.9541273688935825,
-0.7902977843571413
],
[
-0.37714454988008334,
-0.21533920171372184,
-1.4197017340119116
],
[
-0.6266373198259124,
3.2666266196524676,
-0.1502553190924385
],
[
-0.34111635143635344,
-0.9876304755671809,
-0.8042003160676715
],
[
-2.461485302530153,
1.913384711278605,
-0.44924344358936563
],
[
2.146822355396279,
1.0149975615388451,
-0.7568510510186137
],
[
0.08989335374489073,
-0.9002864974906059,
-0.22526524509656765
],
[
0.10979921199941904,
-0.1109128021875863,
-0.3752564767962515
],
[
-0.6543643278599517,
0.15213255115029517,
-0.23365880104756648
],
[
1.753358158654246,
-1.7229859402822703,
0.6972384173864682
],
[
-0.7689930001107799,
-1.811110472229056,
1.556125204883178
],
[
0.9580474838861961,
-0.08752654095399635,
-0.33636711477716047
],
[
-0.01700453951895522,
0.2351084630409633,
1.1108669224422767
],
[
-1.413435620998276,
4.033035119170772,
-2.35963169528844
],
[
0.9051172586651319,
-1.1114263193825944,
-0.02561552308691162
],
[
0.7530913832104323,
2.8025569889394895,
-1.934490020647024
],
[
-1.5497203267370603,
-3.298542600123304,
1.5931408039727244
],
[
-0.5539981093820286,
0.7626401588893429,
-0.5341200041539969
],
[
0.4033967447404635,
-1.8690622606818088,
-0.9564386756314841
],
[
-0.32333620155503223,
-0.2526531458381043,
0.7826483564290767
],
[
0.4554531832679306,
-0.36569165639889767,
0.7050266104470146
],
[
-0.4943334388252025,
-0.3989532250137697,
1.45030811854495
],
[
0.7101739295800151,
-1.3640569158866702,
1.470190560183372
],
[
-0.168934840488658,
-1.2915434613440984,
1.2450397963211024
],
[
0.5244975094984551,
1.915860801611329,
-0.838080690445205
],
[
1.2146935964114671,
0.8747363674723764,
-1.0570087053977397
],
[
-0.08453962147732351,
-0.704024899646911,
-0.2761217988691053
],
[
-0.4566283504836366,
0.1659201679854888,
0.19341170893534787
],
[
0.4541609329716929,
1.3457182363471096,
-1.1000909426229792
],
[
0.8907290489909152,
-1.1083518044160423,
0.0793940369084791
],
[
-1.2545842355896228,
-0.9051389407170823,
0.3716598580187363
],
[
-0.5171949944015952,
0.4955129424512986,
-0.9501378713347279
],
[
0.5266483690519246,
-1.2837986323874524,
-0.043433486466834176
],
[
-1.091886454164987,
-1.1261397598360656,
-0.2395103532279125
],
[
2.514059942099232,
1.234931623701874,
0.12776886301478588
],
[
-2.5675148729774935,
-0.19204227053416714,
-0.1490133711567255
],
[
1.6784900332698716,
1.4745833439085023,
1.357899213132786
],
[
0.037522438735936504,
1.8924702039673489,
3.1627435723482065
],
[
-1.266223161076542,
-0.1273026988978545,
0.12380061386684259
],
[
-0.3400734447375442,
-0.42754968333101584,
0.750810431345261
],
[
1.1898546376972072,
0.5000661733608609,
-0.3551728257157308
],
[
0.27958789169387976,
-0.0725516149540045,
0.18485597123576084
],
[
-0.43400096106830716,
-1.8660527918711078,
-3.225278946583252
],
[
0.8912017177234317,
-0.5425326403107119,
-0.29276103917680196
],
[
-0.9096834988058644,
-1.8356588914471816,
1.5514115267891835
],
[
-0.7923619157028096,
0.37852829843555125,
-0.3656201056274617
],
[
0.8719957561058589,
0.6733794874203618,
-1.115576264125881
],
[
0.020691008719752452,
-0.7072641982082853,
-0.25365789212548107
],
[
0.5792056629794435,
2.3366010197068348,
-0.5558844479017045
],
[
-0.7984458994800627,
-0.7233652899865757,
0.49529178552140557
],
[
0.9067477489717943,
1.3726299992278175,
-1.177769061940112
],
[
-2.3296454174411796,
-0.5368129150062236,
0.2655622059282719
],
[
-0.14851034755147863,
-0.48684012167118,
0.2495543469733679
],
[
-0.7608318757566883,
-0.20315995949220125,
1.5357267304083388
],
[
0.412351865836975,
0.2108332376774112,
0.18356892463199123
],
[
0.5893918909856929,
0.3462957600062403,
0.42706400536732925
],
[
1.0160252908012892,
0.6958160747785287,
-1.8425017470426956
],
[
0.2115001775954023,
-0.43391856927089595,
1.4645055261620044
]
] | null | [] | null | null | null | -50,080.131135 | null | 1.793489 | 4.881704 | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} | MD_8281391655852507181021651 | 2024-08-16T15:12:26 | 5190256953385379975726505638516785760016778758416219750901269112814493823645153643392678694408450944446066941803185488510396091304462226118967988953809618 | PO_5190256953385379975726505 | null | null | null | [
"md22_AT-AT_6457"
] | [
"DS_eqt5dbhsmm68_0"
] | 2023-12-02T04:20:42 | 10519324047936168220359362494892851378843538841848812220553923903862157452561517871957233679834210254315838238937838458363315924322437696875418821199691105 | CO_1051932404793616822035936 | MD22_AT_AT | [
"Stefan Chmiela",
"Valentin Vassilev-Galindo",
"Oliver T. Unke",
"Adil Kabylda",
"Huziel E. Sauceda",
"Alexandre Tkatchenko",
"Klaus-Robert Müller"
] | Dataset containing MD trajectories of AT-AT DNA base pairs from the MD22 benchmark set. {DESC} | [
"C",
"H",
"N",
"O"
] | 4 | 19,999 | 20,001 | 1,200,060 | 0 | 19,999 | 0 | 19,999 | 0 | 19,999 | -50,081.058815 | 0.225768 | 0 | 2023-12-01T23:24:59 | [
[
0,
0,
0
]
] | [
0
] | 2023 | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | CC0-1.0 | {'source-publication': 'https://doi.org/10.1126/sciadv.adf0873', 'source-data': 'http://sgdml.org/', 'other': None} | 10.60732/3e801453 | 10775358422582224270499042887942434282022649429522670162902419769876441891219243980389007507223712799641938009572539669549945113269428991556737039047300460 | DS_eqt5dbhsmm68_0 | MD22_AT_AT__Chmiela-Vassilev-Galindo-Unke-Kabylda-Sauceda-Tkatchenko-Müller__DS_eqt5dbhsmm68_0 |
C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | 4 | 60 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.52796,
-1.56016,
-4.64179
],
[
-0.965911,
-1.17254,
-3.42934
],
[
-0.829932,
-1.80864,
-2.26584
],
[
-0.316266,
-3.02892,
-2.45559
],
[
0.317116,
-3.637,
-3.58859
],
[
0.147511,
-2.79072,
-4.76758
],
[
0.0108968,
-3.93341,
-1.45815
],
[
0.775955,
-4.91875,
-2.03612
],
[
0.862311,
-4.78806,
-3.34597
],
[
0.495218,
-3.18312,
-6.00879
],
[
-1.38936,
-0.195082,
-3.41796
],
[
-0.395133,
-3.9449,
-0.487265
],
[
0.964156,
-5.8949,
-1.48415
],
[
0.797626,
-4.13631,
-6.26257
],
[
0.0798437,
-2.78461,
-6.86104
],
[
-1.88998,
-0.467355,
-6.69907
],
[
-2.57471,
0.741592,
-6.48081
],
[
-3.307,
1.23405,
-7.59773
],
[
-3.54067,
0.475004,
-8.75904
],
[
-2.78907,
-0.567225,
-9.11163
],
[
-1.76895,
-1.00146,
-8.01852
],
[
-1.04062,
-1.96202,
-8.26883
],
[
-2.56069,
1.38308,
-5.42963
],
[
-2.83869,
-1.40951,
-10.3344
],
[
-1.20674,
-0.925585,
-5.95485
],
[
-3.93728,
1.93819,
-7.29462
],
[
-4.26306,
0.9761,
-9.39491
],
[
-3.16396,
-2.37709,
-9.92769
],
[
-1.80229,
-1.58084,
-10.6267
],
[
-3.50757,
-1.11609,
-11.1582
],
[
-4.7667,
4.30711,
-5.60394
],
[
-4.76173,
5.33045,
-6.58285
],
[
-5.12478,
5.27942,
-7.89236
],
[
-5.85811,
4.17771,
-8.04452
],
[
-6.41917,
3.25103,
-7.04303
],
[
-5.66466,
3.26078,
-5.82997
],
[
-6.36057,
3.7328,
-9.25114
],
[
-7.15217,
2.5772,
-8.9752
],
[
-7.2038,
2.28899,
-7.66296
],
[
-5.70179,
2.17769,
-4.98111
],
[
-4.29459,
6.2435,
-6.23073
],
[
-6.34433,
4.20227,
-10.1225
],
[
-7.65276,
2.17886,
-9.79928
],
[
-6.53392,
1.5931,
-5.08667
],
[
-4.93202,
1.98146,
-4.39987
],
[
-2.55885,
3.75073,
-3.39051
],
[
-1.53592,
4.67084,
-3.43817
],
[
-0.533237,
4.29078,
-2.56157
],
[
-0.524626,
3.21239,
-1.64428
],
[
-1.60329,
2.41216,
-1.62926
],
[
-2.6364,
2.60079,
-2.72385
],
[
-3.57271,
1.79792,
-2.93386
],
[
-1.45713,
5.68316,
-4.09469
],
[
-1.74063,
1.19755,
-0.653265
],
[
-3.33284,
3.88714,
-4.05478
],
[
0.284537,
4.89153,
-2.68085
],
[
0.381461,
3.00619,
-1.13252
],
[
-2.2269,
0.300098,
-1.05673
],
[
-2.23512,
1.55591,
0.269679
],
[
-0.805933,
0.776841,
-0.268149
]
] | [
false,
false,
false
] | [
0,
0,
0
] | 0 | 4530018532257786659551171238599451904470132013289475508265921874011890621036887209681203629522262942478320351411951842488115983133347260998507508610140363 | 1 | FHI-aims | DFT-PBE+MBE | null | [
[
1.1464298240511532,
-2.2036076494541055,
0.009168602580014127
],
[
0.8908461320714467,
-0.34584217147944013,
-0.12847526426732656
],
[
-0.6387228955830078,
-0.3789190090116956,
-0.4485496179269562
],
[
1.5465851020250474,
-0.6532758888520468,
0.7168910292742171
],
[
-2.607158336763416,
5.178454559601041,
-1.797580871812071
],
[
-1.1338065334056906,
-0.1029524536345544,
0.21672858760269686
],
[
-0.5720115581423351,
0.1622298827435483,
1.3884969248450447
],
[
-1.0001323467217218,
-2.404023528451477,
1.0535742683688127
],
[
2.088224441795407,
-2.284876316574207,
0.48819741812326856
],
[
0.31567810080618747,
-0.7606367372891356,
-1.068647630884659
],
[
-0.5860918826788577,
0.8586612941564266,
0.05779307583247661
],
[
0.7853065759981831,
0.13112394373357478,
-1.3039195765973277
],
[
0.05704244319395734,
1.3753099008488743,
-0.6391391909804534
],
[
-0.0011244312141423824,
0.46915190369012794,
1.1351117929330983
],
[
-0.22283685527813443,
0.8291433486312927,
0.2894072593811301
],
[
0.18774532147865736,
0.36433912999823814,
-2.032683697519527
],
[
0.20708701274143898,
0.17303101374310806,
-0.09467511348200917
],
[
1.0731184699968102,
-2.253289903293015,
0.3644323628216244
],
[
-0.1658126250078153,
2.0132002056369904,
0.4525824795897114
],
[
1.4085831777717994,
0.03557374263485165,
1.8111494999225666
],
[
-1.997229206170402,
-0.23251789147394183,
-0.36648782134651253
],
[
0.7527011062753269,
-0.12208079350614506,
0.4286983984433426
],
[
0.20231349218406167,
-0.5916077966950132,
-0.5499869297712238
],
[
-0.03819969931065598,
-0.4970350224982094,
0.830106031737886
],
[
-0.7328143282265149,
0.7883854273751251,
-0.02487924396678345
],
[
-0.8095254280266643,
0.8397675540869382,
-0.031514862509756124
],
[
-0.30189438674034497,
-0.23515789811940996,
-0.28139270569822245
],
[
-0.12212589217420168,
-0.3727183757949498,
-0.4777206506208852
],
[
0.10013422052205483,
-0.006492170087269513,
-0.5472766732774368
],
[
0.24805611718360238,
0.25659060647227816,
0.2936296221779308
],
[
-1.889096476683883,
0.5695571498615615,
-1.7605869547744748
],
[
0.8638649866244976,
-1.5742557367240155,
0.7915943710637691
],
[
0.008864099842424162,
-0.18056639407791417,
2.0684157191336157
],
[
-1.7958246256040968,
-1.0588820346862455,
-0.15758558721579477
],
[
1.5753745306046512,
1.1154808630972999,
-1.769450577611756
],
[
0.9374278524814641,
-0.21227032408067684,
0.4262561321116612
],
[
-0.8336098513330538,
-2.031543221586942,
1.9730103541419206
],
[
1.4518345350022512,
2.342502874247705,
2.1761971993785405
],
[
0.33530339330847897,
0.22375920976810001,
-1.2547056550805444
],
[
-1.944797668144195,
1.634787689358854,
-2.0921358839672406
],
[
0.3104600981838291,
0.12567914684781628,
-0.03609762437407472
],
[
0.23077161900986495,
0.6123358383594967,
-0.9188723524224002
],
[
-0.9989962071995263,
-1.153224979132376,
-0.9073591828367926
],
[
0.7294015732495381,
-0.1465875831845263,
0.1515506048759492
],
[
1.2542806868623184,
-0.43706246680368904,
1.5518841955217
],
[
-0.8906423207831139,
1.6583864347015567,
-1.9122962722707002
],
[
0.4040858003514439,
-1.0119620742658038,
1.305836269989734
],
[
1.6258460111345516,
0.041649487232363766,
0.7722756627760547
],
[
-1.1722011109992758,
1.0922030121234614,
-2.1503435206330064
],
[
-0.7793310024806813,
-2.3027293181500816,
0.05990664225659152
],
[
-0.501679318025963,
-2.321917934126094,
2.5774409163603393
],
[
0.7630434450556184,
0.6108614588268766,
0.3812658743147957
],
[
-0.33437496784396725,
0.5562703884264198,
-0.7559447412470913
],
[
0.1456578567968976,
0.9060365776678246,
-0.12150405092426718
],
[
-0.03251757068424954,
0.3154925024414929,
-0.33933972409954616
],
[
-0.09835238949277948,
-0.2483757106293498,
0.34053830793135853
],
[
0.7761480772543776,
0.16120302076318224,
0.6966443291630301
],
[
-0.4399461797130785,
0.482013696907044,
-0.21191213658245794
],
[
-0.35953482092709144,
-0.22303893200231117,
-0.3265486143719882
],
[
0.5781779337169995,
0.4242930391280813,
-0.3011554624098788
]
] | null | [] | null | null | null | -50,081.546588 | null | 1.63331 | 6.070005 | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} | MD_8281391655852507181021651 | 2024-08-16T14:16:36 | 4933917041414682843818018614445941182446023142728468465045452797209518068463316841573885853629525101758989406424305316771464380130567238138773217138653532 | PO_4933917041414682843818018 | null | null | null | [
"md22_AT-AT_5518"
] | [
"DS_eqt5dbhsmm68_0"
] | 2023-12-02T04:20:44 | 10541407778851790358117925740611040677454877006408032225241675428044796384243886555015627043395362151454525926787401059033208905436842497105063852035516373 | CO_1054140777885179035811792 | MD22_AT_AT | [
"Stefan Chmiela",
"Valentin Vassilev-Galindo",
"Oliver T. Unke",
"Adil Kabylda",
"Huziel E. Sauceda",
"Alexandre Tkatchenko",
"Klaus-Robert Müller"
] | Dataset containing MD trajectories of AT-AT DNA base pairs from the MD22 benchmark set. {DESC} | [
"C",
"H",
"N",
"O"
] | 4 | 19,999 | 20,001 | 1,200,060 | 0 | 19,999 | 0 | 19,999 | 0 | 19,999 | -50,081.058815 | 0.225768 | 0 | 2023-12-01T23:24:59 | [
[
0,
0,
0
]
] | [
0
] | 2023 | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | CC0-1.0 | {'source-publication': 'https://doi.org/10.1126/sciadv.adf0873', 'source-data': 'http://sgdml.org/', 'other': None} | 10.60732/3e801453 | 10775358422582224270499042887942434282022649429522670162902419769876441891219243980389007507223712799641938009572539669549945113269428991556737039047300460 | DS_eqt5dbhsmm68_0 | MD22_AT_AT__Chmiela-Vassilev-Galindo-Unke-Kabylda-Sauceda-Tkatchenko-Müller__DS_eqt5dbhsmm68_0 |
C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | 4 | 60 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.74309,
-3.54734,
-5.77938
],
[
-1.78569,
-4.33016,
-5.48053
],
[
-1.76852,
-5.39856,
-4.68717
],
[
-2.99074,
-5.57853,
-4.10854
],
[
-4.1104,
-4.76664,
-4.29314
],
[
-3.9639,
-3.67923,
-5.23206
],
[
-3.41965,
-6.65419,
-3.28527
],
[
-4.76213,
-6.37194,
-2.99852
],
[
-5.21372,
-5.32536,
-3.638
],
[
-4.97857,
-3.01889,
-5.7302
],
[
-0.804409,
-4.00858,
-5.86148
],
[
-2.78036,
-7.41494,
-3.00821
],
[
-5.41524,
-7.01833,
-2.32815
],
[
-5.85456,
-3.29651,
-5.21102
],
[
-4.82649,
-2.15095,
-6.26485
],
[
-2.21718,
-0.980968,
-7.07292
],
[
-0.870548,
-0.665259,
-6.98424
],
[
-0.536432,
0.614803,
-7.34139
],
[
-1.48883,
1.53209,
-7.74273
],
[
-2.81787,
1.31006,
-7.67366
],
[
-3.26722,
0.00417153,
-7.26406
],
[
-4.43612,
-0.376225,
-7.26944
],
[
0.074752,
-1.40271,
-6.55252
],
[
-3.86865,
2.44931,
-7.76978
],
[
-2.34519,
-2.05459,
-6.85286
],
[
0.419413,
0.779375,
-7.46108
],
[
-1.09358,
2.43036,
-8.2858
],
[
-4.91232,
2.08579,
-7.74289
],
[
-3.64479,
2.99526,
-8.67075
],
[
-3.76243,
3.1837,
-6.90933
],
[
-1.97698,
4.86819,
-5.32945
],
[
-0.838587,
5.43775,
-5.83556
],
[
-0.655128,
6.69392,
-6.25202
],
[
-1.83784,
7.50214,
-6.04161
],
[
-2.97557,
7.07237,
-5.44406
],
[
-3.05756,
5.64807,
-5.01462
],
[
-2.00117,
8.88081,
-6.3659
],
[
-3.30101,
9.25379,
-5.78355
],
[
-3.84203,
8.11194,
-5.25732
],
[
-4.21651,
5.08901,
-4.51132
],
[
0.0192639,
4.76484,
-5.8723
],
[
-1.40575,
9.53194,
-6.91588
],
[
-3.8489,
10.1799,
-5.95713
],
[
-5.0447,
5.66503,
-4.64875
],
[
-4.19294,
4.1583,
-4.10056
],
[
-1.76697,
2.3643,
-4.12361
],
[
-0.556834,
1.81037,
-4.41418
],
[
-0.524176,
0.480427,
-4.04157
],
[
-1.49439,
-0.218949,
-3.23532
],
[
-2.65796,
0.426643,
-2.95619
],
[
-2.88027,
1.79146,
-3.54252
],
[
-3.96624,
2.40654,
-3.35284
],
[
0.353647,
2.40185,
-4.92994
],
[
-3.86239,
-0.0305038,
-2.14417
],
[
-1.80648,
3.33295,
-4.52916
],
[
0.303063,
-0.0193295,
-4.22495
],
[
-1.04482,
-1.13969,
-2.85382
],
[
-4.02312,
0.732236,
-1.45347
],
[
-3.93451,
-1.05874,
-1.73418
],
[
-4.75673,
0.139367,
-2.82858
]
] | [
false,
false,
false
] | [
0,
0,
0
] | 0 | 13281378950584988326967770720087389177944276625362456325975219935734680199260166027889342054359835178067216976151540739857614963491463624847027554791538268 | 1 | FHI-aims | DFT-PBE+MBE | null | [
[
-2.355746271578947,
2.7104819871273595,
-0.9660308154142953
],
[
3.5060224916460827,
-1.2741891469630808,
0.81578286821952
],
[
-0.9140155727855337,
-0.7738280976956959,
0.9528004273142243
],
[
0.6840860846734182,
-0.8020841477973226,
-0.07053301591743188
],
[
-0.3273174599341457,
-0.23945224532868567,
-0.1721112610993765
],
[
1.0661975590142754,
-2.4919138942371997,
0.41337742689422396
],
[
0.4489398948620615,
1.248825482591624,
-0.5050183540263087
],
[
-0.2417834995543816,
-1.317900163694879,
0.30854383843246186
],
[
0.03200518043256013,
1.0340170575096455,
0.1521264801757491
],
[
-2.4187933422400194,
0.2831342081108703,
0.9577699536212323
],
[
-0.06178734344276025,
-0.3420530160806063,
-0.19947010789129976
],
[
-0.7169213841469474,
0.4699931673057995,
0.03542634804569353
],
[
1.0411287705493426,
0.7125979829880583,
-0.9147224076791135
],
[
0.7788886886208953,
1.1325533108029633,
-1.1303677599663735
],
[
-0.4210363949251468,
-0.0376241709236873,
0.015903655013230864
],
[
0.8715751242980232,
-0.518864512401768,
0.2692334109644961
],
[
1.8139855123176651,
-1.2971894676719558,
1.399199185687711
],
[
-2.684606626329875,
0.48604655856979917,
-0.8066113602445444
],
[
1.22733856910888,
0.7254120756906837,
-1.0623988635125836
],
[
-1.2360070534786085,
0.9850589842058757,
1.1592655988057288
],
[
0.6754002546621295,
-1.9435140906687374,
-0.6408867643676474
],
[
-0.42070639409446325,
-0.15153802928581803,
0.5645095681675325
],
[
-2.207206870077855,
0.6346900339202526,
-0.9542661340260643
],
[
0.7634814225050145,
-0.3149998862211822,
0.9525185606388704
],
[
-0.71271506606859,
1.5906994049231207,
0.20283602963606379
],
[
1.7432673316765777,
0.4597158746813589,
-0.049323632699651745
],
[
-0.21111597163484308,
-0.4922259433756337,
0.9524621873037998
],
[
0.48693985911015136,
-0.10727108474201448,
-0.26013562196615164
],
[
-0.25738807234301003,
0.48950701406106645,
-0.6273181362571517
],
[
0.07542231863222378,
-0.7927478562275246,
-0.688379130959577
],
[
-0.5056558063536474,
0.8054708843119589,
0.8769652824128669
],
[
-0.7781688444961453,
0.8962623086486308,
0.0914106637403725
],
[
-2.1089828383326212,
1.2231929607759833,
0.35954522831202756
],
[
3.93568270591394,
-0.00618640979066643,
-1.896503065630104
],
[
-1.0925282429027157,
-1.02631125624651,
1.4656893661984904
],
[
-0.14091469111225072,
0.3622368382411374,
-1.3394391141023037
],
[
-1.7008919293449183,
0.06093090239072353,
1.1073327479743784
],
[
1.4348314698628284,
-4.320001413143338,
-0.48969781611822905
],
[
-0.7024551190857097,
2.265154322120217,
-0.3657636408113727
],
[
1.6919806059933462,
1.7580284726443398,
-1.0140912517673228
],
[
0.02035970696595192,
-0.0515642559481954,
-0.162571158241246
],
[
-0.26452406928089167,
-0.9864162806579642,
0.6424955726223593
],
[
0.40630777703531035,
-0.04800579758211272,
0.13673525877831152
],
[
0.04555095566030014,
-0.32566355301137706,
0.5054476586549245
],
[
-0.24558869967165867,
-0.577041794194804,
0.11315082358989591
],
[
-0.8989638923216378,
0.9237031135969263,
-0.2558668595781773
],
[
-1.1639055579230921,
-1.976700639383861,
1.1257451464905703
],
[
-1.4560451894909985,
-0.7993435364308049,
1.307531806452247
],
[
1.2233577443708057,
1.9970557497547996,
-1.0035017375947979
],
[
-0.785310912408573,
-0.45478103965747146,
-0.07228969576644492
],
[
-0.35084378722333454,
-0.25670682227073177,
1.177929509124544
],
[
1.405621409475389,
-0.3101903734575674,
-0.7164357061832609
],
[
1.4665002749414318,
0.878357270148076,
-0.9358970996137731
],
[
-0.3972546530639834,
-0.8845193093123503,
-2.5598871271013794
],
[
-0.5989233210230434,
0.34386823746988515,
-0.023736339644379413
],
[
1.3367375304292965,
-0.6255532172283975,
-0.46249985015177697
],
[
-0.7301691178885787,
-0.10508813575165861,
-0.008250974777373674
],
[
-0.34211242490295013,
1.1232040100019955,
1.9221095689834045
],
[
0.5378276350374974,
0.5199833062824034,
-0.1690714374159449
],
[
0.7309453353483994,
-0.46871826265112204,
0.5392326320038767
]
] | null | [] | null | null | null | -50,081.829099 | null | 1.671525 | 4.578314 | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} | MD_8281391655852507181021651 | 2024-08-16T14:15:38 | 9800886868707214942465938617416458824197574190556413869119726690447576718591575139407358878131568701378573166885473057621150838219160362600981926201584001 | PO_9800886868707214942465938 | null | null | null | [
"md22_AT-AT_9952"
] | [
"DS_eqt5dbhsmm68_0"
] | 2023-12-02T04:20:44 | 10548916772785426568577343605759098840546771178469078850929163989477307986417284332680088524087024345386077924829379267849638678625262888700722705365714062 | CO_1054891677278542656857734 | MD22_AT_AT | [
"Stefan Chmiela",
"Valentin Vassilev-Galindo",
"Oliver T. Unke",
"Adil Kabylda",
"Huziel E. Sauceda",
"Alexandre Tkatchenko",
"Klaus-Robert Müller"
] | Dataset containing MD trajectories of AT-AT DNA base pairs from the MD22 benchmark set. {DESC} | [
"C",
"H",
"N",
"O"
] | 4 | 19,999 | 20,001 | 1,200,060 | 0 | 19,999 | 0 | 19,999 | 0 | 19,999 | -50,081.058815 | 0.225768 | 0 | 2023-12-01T23:24:59 | [
[
0,
0,
0
]
] | [
0
] | 2023 | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | CC0-1.0 | {'source-publication': 'https://doi.org/10.1126/sciadv.adf0873', 'source-data': 'http://sgdml.org/', 'other': None} | 10.60732/3e801453 | 10775358422582224270499042887942434282022649429522670162902419769876441891219243980389007507223712799641938009572539669549945113269428991556737039047300460 | DS_eqt5dbhsmm68_0 | MD22_AT_AT__Chmiela-Vassilev-Galindo-Unke-Kabylda-Sauceda-Tkatchenko-Müller__DS_eqt5dbhsmm68_0 |
C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | 4 | 60 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-5.21598,
-3.35598,
-6.84868
],
[
-5.22875,
-4.20589,
-5.76731
],
[
-5.86066,
-5.34546,
-5.81983
],
[
-6.47063,
-5.62148,
-6.98153
],
[
-6.46883,
-4.90162,
-8.17424
],
[
-5.72848,
-3.6009,
-8.0202
],
[
-7.16097,
-6.80747,
-7.26914
],
[
-7.41632,
-6.75794,
-8.56012
],
[
-7.07179,
-5.60698,
-9.201
],
[
-5.85197,
-2.71069,
-9.02756
],
[
-4.70909,
-3.88167,
-4.86378
],
[
-7.43866,
-7.55044,
-6.59977
],
[
-7.75862,
-7.5564,
-9.19386
],
[
-6.17179,
-3.14158,
-9.94282
],
[
-5.26183,
-1.80448,
-8.8886
],
[
-3.91117,
-0.462074,
-6.43307
],
[
-3.33923,
-0.358882,
-5.21548
],
[
-2.06433,
0.282325,
-5.40697
],
[
-1.56962,
0.716767,
-6.59765
],
[
-2.22795,
0.605202,
-7.73678
],
[
-3.43877,
-0.1385,
-7.73114
],
[
-4.17574,
-0.497809,
-8.59914
],
[
-3.73828,
-0.62905,
-4.09032
],
[
-1.30152,
0.820366,
-8.91662
],
[
-4.80107,
-1.00226,
-6.53799
],
[
-1.75179,
0.438884,
-4.43295
],
[
-0.512585,
1.05033,
-6.50089
],
[
-0.536703,
0.162704,
-8.72693
],
[
-0.970995,
1.86414,
-8.95437
],
[
-1.70983,
0.594228,
-9.86547
],
[
-0.566817,
4.49868,
-4.51223
],
[
-0.840913,
4.02805,
-5.71499
],
[
-1.50843,
4.69414,
-6.66625
],
[
-1.95464,
5.80996,
-6.24682
],
[
-1.86084,
6.4656,
-4.93118
],
[
-0.935697,
5.73314,
-4.0919
],
[
-2.64184,
6.76377,
-7.02644
],
[
-2.89124,
7.819,
-6.10642
],
[
-2.57073,
7.60274,
-4.85599
],
[
-0.453911,
6.22164,
-2.95791
],
[
-0.572634,
3.01165,
-5.91297
],
[
-2.64494,
6.80606,
-8.05536
],
[
-3.58445,
8.60622,
-6.40923
],
[
-0.994581,
7.044,
-2.53985
],
[
0.106347,
5.57992,
-2.35235
],
[
0.548878,
2.91259,
-2.39381
],
[
0.162319,
1.52335,
-2.4344
],
[
0.379607,
0.903887,
-1.25897
],
[
1.02832,
1.4606,
-0.18983
],
[
1.17662,
2.79387,
-0.0384865
],
[
0.843529,
3.64396,
-1.23151
],
[
0.999938,
4.873,
-1.26131
],
[
-0.336651,
0.934092,
-3.38286
],
[
1.68017,
3.32699,
1.24351
],
[
0.347381,
3.40943,
-3.2027
],
[
0.0104764,
-0.0117125,
-1.09657
],
[
1.26883,
0.684863,
0.592203
],
[
2.36542,
4.17752,
1.11722
],
[
1.92824,
2.46436,
1.88927
],
[
0.861945,
3.88972,
1.90437
]
] | [
false,
false,
false
] | [
0,
0,
0
] | 0 | 480246838308777536577750863519121032126328064884229105181846256567769855151964361636585890696889801088126542491318527180256256572858505563719123942283179 | 1 | FHI-aims | DFT-PBE+MBE | null | [
[
1.5352844165485526,
1.5253887280384373,
1.6663220657153652
],
[
-0.5398961027935558,
0.8121619655438204,
-2.3570255126440145
],
[
-0.563520866598599,
-1.2038525704363188,
1.1366078545176688
],
[
0.09882158909698388,
-0.32957326061905456,
0.4514940405818064
],
[
1.2645623158971493,
1.1384031284191534,
0.722662791503386
],
[
-2.8977542062324613,
-2.544813764585533,
-1.127549093212835
],
[
0.6147208640740294,
-0.21308383466985198,
2.00290556737099
],
[
-0.5680740975081612,
1.0909107618272236,
-3.57893055953415
],
[
0.31872399546416513,
-0.759431215200699,
1.3508265277865994
],
[
1.0448450742536235,
0.739401335609015,
-0.4615631855075242
],
[
-0.03487328226454537,
-0.04567584427953385,
-0.061196724347634165
],
[
0.48301107129675763,
0.6969088501968238,
-0.6152455697312266
],
[
-0.5432308023835114,
-0.5658712010300112,
0.31405107962783724
],
[
0.6682625231600918,
1.1181434190767963,
1.4021349355217814
],
[
-0.9802152138001793,
-1.4235394572071138,
-0.8432973921444463
],
[
-2.144532730710327,
-1.216597280572703,
-0.21799221759036017
],
[
1.714751096951548,
1.4843142488237957,
-0.5394451161129896
],
[
-1.5249507505890414,
-0.7212404488954466,
1.7830452241845922
],
[
1.2746488064644272,
-0.06241742387243587,
3.785040145373669
],
[
0.6138969460999182,
-0.2707090914202333,
-2.397384484144296
],
[
0.41146897268155885,
0.7921277495417463,
3.0891633608496796
],
[
-1.2740330361890388,
-0.5540328006651493,
-3.5928504368862404
],
[
-0.2317390721678872,
-0.32821683144904396,
-0.48077781994587704
],
[
-1.9965093620456522,
1.755053695116759,
0.20915287865126322
],
[
0.7641925938089841,
0.14218699392069414,
0.4738916002464629
],
[
1.1460135286537074,
0.4479165020100075,
-0.9490927964307238
],
[
-0.7033267375741116,
0.03609541280477578,
-0.33207580305515777
],
[
2.4245520952380177,
-1.3863157104188448,
-0.014688159180897234
],
[
0.2215480741102088,
-0.002989456276751046,
0.051554282204298266
],
[
-0.796637616347408,
-0.3508090959402141,
-1.1212569617368588
],
[
0.936916156055437,
-0.14183661196117733,
0.8971599455993732
],
[
-0.6976894040670343,
0.8169970631287364,
-0.0014207988458405964
],
[
1.1474879081863276,
-2.704753589002091,
-1.0098502424058449
],
[
-1.3357921929642635,
4.268189981802909,
1.0199800970770232
],
[
1.4235307843863336,
-3.866009600176857,
-0.944227343973077
],
[
-1.8049440966543915,
0.6442865101134538,
-1.265564026697253
],
[
0.6034765519326055,
0.6171232354301223,
1.7479376456666718
],
[
-1.9022878370904435,
0.018364394453173928,
-1.6352213303978598
],
[
0.7176499010924774,
0.8704563304173879,
-0.41681229756418997
],
[
-0.9792828855663165,
1.5297771753531775,
1.2506641205970093
],
[
0.35806954785629036,
-0.5607021998450604,
-0.1790798725962018
],
[
-0.1811466057881041,
-0.047072602066171955,
0.7282697701377328
],
[
0.29240762173001217,
0.1102558360134923,
-0.04700365314097002
],
[
1.210153374733075,
-1.5298552307401985,
-0.7163533143858498
],
[
-0.07588935003123318,
0.7190071975445661,
0.08815618774263298
],
[
0.05111153470347321,
-2.9263441599341222,
2.8471222785181287
],
[
-0.14520166642386337,
1.5489311000460695,
-0.2643853041484098
],
[
0.7955882050330136,
-0.2464468752878514,
0.9464779409655178
],
[
-0.5159070805157475,
-0.7927218377651845,
1.1261831239399662
],
[
-0.28854734920078134,
0.4002038457702628,
-0.7296704306937218
],
[
1.1398037889751427,
-0.9299518809690017,
0.4705222093733868
],
[
-0.07821800241069501,
-0.6540521063118674,
0.4271602736779886
],
[
0.2370563785881779,
0.5316786051043934,
-0.32801648928902327
],
[
-1.8223591207808698,
1.5126873820059537,
1.5621354696838
],
[
-0.8467665204564938,
1.8080663121352343,
-2.7612223251014436
],
[
-0.1673312359264141,
-0.7130489696686245,
-0.550650400560903
],
[
-0.12273429055192701,
1.042477394180651,
-0.5307896409744312
],
[
0.6488484138437963,
-0.6134372865985718,
0.09309709374106656
],
[
0.7270338931765657,
0.5818768917797201,
-0.1282740548252278
],
[
0.8749792064542197,
-1.0939809403833858,
-1.444813886580745
]
] | null | [] | null | null | null | -50,080.801986 | null | 1.889744 | 4.587172 | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} | MD_8281391655852507181021651 | 2024-08-16T14:52:00 | 9477710261739072834224837488135057987419030857589210278660141026822702952028615889250299619582601599998164586236775574468915564167641458630712046013062278 | PO_9477710261739072834224837 | null | null | null | [
"md22_AT-AT_12134"
] | [
"DS_eqt5dbhsmm68_0"
] | 2023-12-02T04:20:44 | 10556035487560467118806634112520526604226778846083580812348403264578019685141436700723502099015411725063350771049236145003876150387415995120203900088995986 | CO_1055603548756046711880663 | MD22_AT_AT | [
"Stefan Chmiela",
"Valentin Vassilev-Galindo",
"Oliver T. Unke",
"Adil Kabylda",
"Huziel E. Sauceda",
"Alexandre Tkatchenko",
"Klaus-Robert Müller"
] | Dataset containing MD trajectories of AT-AT DNA base pairs from the MD22 benchmark set. {DESC} | [
"C",
"H",
"N",
"O"
] | 4 | 19,999 | 20,001 | 1,200,060 | 0 | 19,999 | 0 | 19,999 | 0 | 19,999 | -50,081.058815 | 0.225768 | 0 | 2023-12-01T23:24:59 | [
[
0,
0,
0
]
] | [
0
] | 2023 | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | CC0-1.0 | {'source-publication': 'https://doi.org/10.1126/sciadv.adf0873', 'source-data': 'http://sgdml.org/', 'other': None} | 10.60732/3e801453 | 10775358422582224270499042887942434282022649429522670162902419769876441891219243980389007507223712799641938009572539669549945113269428991556737039047300460 | DS_eqt5dbhsmm68_0 | MD22_AT_AT__Chmiela-Vassilev-Galindo-Unke-Kabylda-Sauceda-Tkatchenko-Müller__DS_eqt5dbhsmm68_0 |
C20H22N14O4 | C10H11N7O2 | A11B10C7D2 | [
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
7,
6,
7,
7,
1,
1,
1,
1,
1,
7,
6,
7,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1
] | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | 4 | 60 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.648625,
-1.7547,
-3.80993
],
[
-1.01174,
-1.83305,
-2.51511
],
[
-0.401517,
-1.43454,
-1.42275
],
[
0.781692,
-0.966982,
-1.66274
],
[
1.28072,
-0.633795,
-2.95437
],
[
0.562987,
-1.16517,
-4.11484
],
[
1.72401,
-0.586404,
-0.780173
],
[
2.74077,
-0.023142,
-1.62582
],
[
2.52215,
-0.123038,
-2.88403
],
[
1.07247,
-1.04782,
-5.36397
],
[
-2.0031,
-2.23266,
-2.4057
],
[
1.65083,
-0.626914,
0.206461
],
[
3.4677,
0.52817,
-1.0088
],
[
1.87637,
-0.549805,
-5.53818
],
[
0.441824,
-1.25271,
-6.15744
],
[
-2.36225,
-1.92031,
-6.46431
],
[
-3.74881,
-1.82242,
-6.38721
],
[
-4.38738,
-1.63474,
-7.62509
],
[
-3.62719,
-1.43093,
-8.8211
],
[
-2.2767,
-1.30534,
-8.85203
],
[
-1.53644,
-1.64567,
-7.61379
],
[
-0.314737,
-1.80941,
-7.69933
],
[
-4.34816,
-1.96458,
-5.31404
],
[
-1.47571,
-0.916272,
-10.0458
],
[
-1.91559,
-2.21512,
-5.5978
],
[
-5.3719,
-1.28038,
-7.50388
],
[
-4.16793,
-1.12023,
-9.697
],
[
-0.94681,
0.0395903,
-9.77363
],
[
-2.16514,
-0.588241,
-10.8334
],
[
-0.670856,
-1.65162,
-10.3683
],
[
-5.17666,
2.99334,
-5.86513
],
[
-5.82728,
3.72679,
-6.83627
],
[
-6.86013,
3.38233,
-7.60211
],
[
-7.0436,
2.07827,
-7.44921
],
[
-6.52878,
1.13313,
-6.50321
],
[
-5.52727,
1.70772,
-5.66382
],
[
-7.8641,
1.36981,
-8.24257
],
[
-7.72911,
0.0630242,
-8.00359
],
[
-6.93975,
-0.12299,
-6.90788
],
[
-4.65351,
1.04748,
-4.88399
],
[
-5.37885,
4.70591,
-6.97058
],
[
-8.42309,
1.76285,
-8.99163
],
[
-7.95327,
-0.785959,
-8.65218
],
[
-4.83873,
0.0534941,
-4.81933
],
[
-3.80238,
1.54839,
-4.52943
],
[
-2.93084,
4.13119,
-4.68446
],
[
-2.66552,
5.45874,
-5.01701
],
[
-1.91451,
6.14568,
-4.11514
],
[
-1.24555,
5.40794,
-3.04675
],
[
-1.27603,
4.08543,
-2.89555
],
[
-2.197,
3.35286,
-3.76456
],
[
-2.38479,
2.12399,
-3.81486
],
[
-2.90172,
6.124,
-6.05269
],
[
-0.428667,
3.37241,
-1.90115
],
[
-3.57421,
3.57478,
-5.2152
],
[
-1.70487,
7.09176,
-4.32102
],
[
-0.690099,
6.02125,
-2.35437
],
[
-0.932946,
2.3251,
-1.85766
],
[
-0.693433,
3.71236,
-0.808182
],
[
0.614451,
3.35324,
-2.17124
]
] | [
false,
false,
false
] | [
0,
0,
0
] | 0 | 6339770977588174449626606078595947510075888287136141070079826882050613408848649960603679523938034388531566454434603570091478352540763656845190528366066169 | 1 | FHI-aims | DFT-PBE+MBE | null | [
[
1.3275096491192504,
0.3735002305882775,
-1.0733786546202138
],
[
-0.890278062310349,
0.1067034486219557,
-1.1966064286745295
],
[
-1.3498291533968856,
-1.2659152759388477,
1.229450400968839
],
[
0.5952677270642233,
0.9837623974992479,
-1.5414768105855574
],
[
-1.5299072676648793,
-2.3623939887069074,
-1.3142922702503494
],
[
0.28974680031467176,
0.770315605279748,
2.1426030280867505
],
[
1.1159708774713764,
0.9387244391880918,
-2.476727785051212
],
[
0.6002676082439616,
0.25783212076695217,
4.077431288744199
],
[
0.7727439950981813,
1.1567027802652037,
-0.7308759527821583
],
[
-3.41006206612446,
-1.6481828610537474,
0.6674342687755905
],
[
-0.5949901967992595,
-0.31812470354825895,
0.24895158592914968
],
[
0.07305637312340742,
0.08970645445707918,
1.0406170741233156
],
[
0.44958602001018033,
-0.2824624981414501,
-0.9923875177650759
],
[
2.179232686651582,
1.3686274924377928,
-0.14026769868205385
],
[
0.4936526223939632,
-0.23259074316849485,
-0.005811483748341902
],
[
0.8550620735326773,
0.33690309510137184,
-1.5017119273087134
],
[
-0.25576929034440093,
-0.39371787674985104,
-0.01905201904872563
],
[
0.8606473701150738,
0.383481780024116,
-0.4033846027913713
],
[
-0.5908792797494832,
1.0350621324136495,
1.5702749119859412
],
[
-0.09671192544222003,
-0.8133761604530371,
1.2004875159736328
],
[
-1.1945422973288613,
-0.7698732914199617,
-0.7777525490986997
],
[
-0.1271045249430288,
0.23381404453953056,
1.2491767318332188
],
[
0.2632088360095867,
0.29907008265329926,
-0.8066417151172749
],
[
0.6705261293837028,
0.7792702927352204,
0.08871168191359957
],
[
0.44581767938121875,
0.1871191438183328,
0.5557326735380524
],
[
0.5307636225120909,
-0.3456062707542209,
-0.2728339325113624
],
[
-0.6901960869130118,
-0.22471972466949813,
-0.33843211340490675
],
[
-0.01811760933787565,
-0.6880929278738331,
-0.14406032320919973
],
[
0.15310477435974645,
-0.45931258851508344,
-0.3788947251135113
],
[
-1.062563647107406,
0.6537659032261235,
0.2598455161110567
],
[
-1.3198428755496254,
1.1571537669457699,
-1.7659771128893187
],
[
0.8509381472517309,
0.08469139584097558,
1.5542171843115518
],
[
1.061843802982656,
0.3199876254518284,
0.1150939690856815
],
[
-0.8152364805103725,
-0.34119614138753057,
1.4444713101599302
],
[
-0.4134116845363055,
1.0316840687197935,
-1.481439208735186
],
[
1.6633776430605152,
-0.5724668812332914,
-0.12347538308758815
],
[
-1.127770250142728,
0.08210689524850022,
-2.120743183310462
],
[
1.6647392759229938,
-1.4602211526966258,
2.403945473064456
],
[
-0.03326807323045711,
-0.521054399648748,
-0.7540323842650752
],
[
-1.281786537966465,
-0.2811611413833933,
-0.16413183234062834
],
[
-0.15416459305907698,
0.3909087500991707,
-0.03351303705339156
],
[
0.1285979846813652,
0.19757553019188281,
-0.07068999397355204
],
[
-0.5819332651147908,
0.4343782287722423,
0.08641511897102416
],
[
0.5877657370894207,
-0.37977805190996633,
0.4587575279851558
],
[
-0.35794205739082263,
-0.7182613349574759,
0.07299783158314162
],
[
1.7640040461618416,
1.3785708814621989,
1.0435875152405063
],
[
0.3103633962321308,
1.4989409610694657,
-2.0501724406226365
],
[
1.307249939776893,
-3.336919832075329,
3.9655042001663783
],
[
-0.7900029084506173,
2.818645071486609,
-1.7052500217869277
],
[
-0.4780849090936502,
-0.6797410014625789,
-0.37005538617441436
],
[
-0.2879307116433149,
-0.05118048362867515,
-0.9487242015475685
],
[
0.44045353972871537,
0.45564832173548325,
0.700577453386814
],
[
-1.092771081884559,
-1.8655107405723503,
0.5064667150965884
],
[
-3.0460160774685896,
-1.597659343599166,
2.1943450768609387
],
[
-1.4217702017679699,
-0.2920468323855592,
-1.2192208088586889
],
[
0.25154519298344413,
0.9392274627933386,
-0.19341561170469893
],
[
0.3376381166624869,
0.3517383886868038,
0.03399442197079205
],
[
1.4145891061620317,
1.0348930124084372,
-0.2562436936410734
],
[
1.037629287364565,
-0.08542164735066157,
-1.7571741997974981
],
[
0.5159851359027686,
-0.14352174103875437,
0.21775111317267284
]
] | null | [] | null | null | null | -50,081.581264 | null | 1.664505 | 5.345013 | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} | MD_8281391655852507181021651 | 2024-08-16T14:13:38 | 781656689580367975308804775725350436651445299206232885955762293562748663011639095551115995722414745548923960656647604599437946982975551220209373587185452 | PO_7816566895803679753088047 | null | null | null | [
"md22_AT-AT_3345"
] | [
"DS_eqt5dbhsmm68_0"
] | 2023-12-02T04:20:44 | 1056243113567038169677931331079572337235758881411173882126989774792400183134654541375594565330539499880738242614798588135151231112184872158020866995600080 | CO_1056243113567038169677931 | MD22_AT_AT | [
"Stefan Chmiela",
"Valentin Vassilev-Galindo",
"Oliver T. Unke",
"Adil Kabylda",
"Huziel E. Sauceda",
"Alexandre Tkatchenko",
"Klaus-Robert Müller"
] | Dataset containing MD trajectories of AT-AT DNA base pairs from the MD22 benchmark set. {DESC} | [
"C",
"H",
"N",
"O"
] | 4 | 19,999 | 20,001 | 1,200,060 | 0 | 19,999 | 0 | 19,999 | 0 | 19,999 | -50,081.058815 | 0.225768 | 0 | 2023-12-01T23:24:59 | [
[
0,
0,
0
]
] | [
0
] | 2023 | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | CC0-1.0 | {'source-publication': 'https://doi.org/10.1126/sciadv.adf0873', 'source-data': 'http://sgdml.org/', 'other': None} | 10.60732/3e801453 | 10775358422582224270499042887942434282022649429522670162902419769876441891219243980389007507223712799641938009572539669549945113269428991556737039047300460 | DS_eqt5dbhsmm68_0 | MD22_AT_AT__Chmiela-Vassilev-Galindo-Unke-Kabylda-Sauceda-Tkatchenko-Müller__DS_eqt5dbhsmm68_0 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.