3BPA -- ColabFit
Collection
3BPA datasets in ColabFit format • 9 items • Updated
property_id string | property_hash string | last_modified timestamp[us] | dataset_id string | multiplicity int32 | software string | method string | energy float64 | atomic_forces list | cauchy_stress list | cauchy_stress_volume_normalized bool | electronic_band_gap float64 | electronic_band_gap_type string | formation_energy float64 | adsorption_energy float64 | atomization_energy float64 | max_force_norm float64 | mean_force_norm float64 | energy_above_hull float64 | configuration_id string | configuration_hash string | structure_hash string | cell list | positions list | pbc list | chemical_formula_hill string | chemical_formula_reduced string | chemical_formula_anonymous string | elements list | elements_ratios list | atomic_numbers list | nsites int32 | nelements int32 | nperiodic_dimensions int32 | dimension_types list | names list | labels list | property_metadata_path string | configuration_metadata_path string | hash string | configuration_metadata string | property_metadata string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
PO_1000287982482851055314977 | 10002879824828510553149776181430728164374704677569956294743562243341071326323448755946389861995088914822070252770893723221607462530086579303605181383273699 | 2025-04-16T21:30:02 | DS_xaasqmrdv28s_0 | 1 | ORCA | DFT-ωB97X | -17,657.553522 | [
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[
-0.1439321,
0.66002904,
... | [] | null | null | null | null | null | null | 6.527036 | 2.732998 | null | CO_2949463192352852060336832 | 2949463192352852060336832815843989408810265741995565016132422693464796397781801574324081048391156518260033038753484627796973841333987269843734000144831177 | 4180299107261894326166293398026756045486322608276831795509978082190846720947882926432353618175018858194575505314681520841608167841812420194398759689930227 | [
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1.05311527... | [
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"test_1200K_625"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7315/MD_1480555918959656201977315.json | null | {"dihedrals": [206.12, 274.0, 174.45], "hash": "1480555918959656201977315817250720797368406456527860518727626580930429512659667168889890573107008653700115536541887839454543762174225262246927234853978399", "id": "MD_1480555918959656201977315"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000289307519274075833519 | 10002893075192740758335193044257724097360051548642900254535998597575158743031233980252616522942457392120322555795244143921294680423667201798108368381692914 | 2025-04-16T20:09:39 | DS_xaasqmrdv28s_0 | 1 | ORCA | DFT-ωB97X | -17,657.402735 | [
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[
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... | [] | null | null | null | null | null | null | 6.564251 | 2.672319 | null | CO_5231710519968706931875712 | 5231710519968706931875712823434199468679774867722281328126566206547983105077098190758975446635923166620902204360410122031881939272349593933068602913785558 | 9552477181168045143907653907468735567938255097337491738542864095369748802567733920036428047479574947691258307400426355521560978155048557196496456948557526 | [
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0.89647302... | [
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"test_1200K_644"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8096/MD_9001716260990078021788096.json | null | {"dihedrals": [206.77, 266.88, 125.41], "hash": "9001716260990078021788096321690678976213723774605994434710895834319879440935850491905996572144966359080064723715816418971059612991059126357831762665005220", "id": "MD_9001716260990078021788096"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000795891609684850831905 | 10007958916096848508319051900228186193293934981067498654231456124270419213225564398538000017384298990078314272071792155173350432106617858817676102918098723 | 2025-04-16T16:10:41 | DS_xaasqmrdv28s_0 | 1 | ORCA | DFT-ωB97X | -17,657.066783 | [
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[
2.11371611,
-0.6246294... | [] | null | null | null | null | null | null | 9.268751 | 3.220129 | null | CO_1147780191627849452557182 | 11477801916278494525571824312259091478730082917529508192094738975056104322381466370401165272242687310340674226102935777119871907845581795297644876968033869 | 11129451766266065358765843954526219495247649466858485444967568265859590530155354255781837672232245505442366742911309138527562054661494317018167669204465185 | [
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[
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-0.051680... | [
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true
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"test_1200K_736"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/4607/MD_1201299119048638607644607.json | null | {"dihedrals": [143.5, 102.61, 199.48], "hash": "12012991190486386076446077130985573282797162936250611108254033029436383280659821466772666598944930352085090611952919345832848781996263971617830584303393520", "id": "MD_1201299119048638607644607"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1002514903197823479641386 | 10025149031978234796413869031455411028077992205539648689277185720029692388590250405366504963602109772843532861934033065254831694274606769645293556427174640 | 2025-04-16T16:44:56 | DS_xaasqmrdv28s_0 | 1 | ORCA | DFT-ωB97X | -17,657.00624 | [
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1.897770... | [] | null | null | null | null | null | null | 5.83536 | 2.673703 | null | CO_1329495009412552306993343 | 13294950094125523069933438227713427947597126223639082330775240060413631144896736901222691824108415042925231553414753990190670568721227340718068233096823855 | 12854315037278747116298106138824181630182935138529513404199927907252574864184867089683340523695552733969972654640324752859850226536610748150790536503312786 | [
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1.302... | [
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"test_1200K_927"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5413/MD_1999227067880808986845413.json | null | {"dihedrals": [336.02, 200.24, 165.2], "hash": "1999227067880808986845413319398900801973381923034206560979340181696513861344322716707012085999432563462326668230949903167031656898365473110155576847469917", "id": "MD_1999227067880808986845413"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4921835514612048254672614 | 4921835514612048254672614357369510642331942447939225744334906266397643801275489259888009175128625049192231021518814786407569549059132354237728104737748116 | 2025-04-16T20:58:52 | DS_xaasqmrdv28s_0 | 1 | ORCA | DFT-ωB97X | -17,656.254896 | [
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2.32977... | [] | null | null | null | null | null | null | 7.496231 | 3.459511 | null | CO_2871206883653216722338477 | 287120688365321672233847708791120911442904639642042862846960467724661211012714063065734782751645245954491218896647890795021684840459926963558679576076146 | 8242430542980116215542603242031643106201888255449546510013453233098510958840461704230080657367820076380778922172819559950432929661472397203998404328842968 | [
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[
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0.78966... | [
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"test_1200K_1018"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/4768/MD_9920456618307508827294768.json | null | {"dihedrals": [281.43, 251.26, 315.96], "hash": "9920456618307508827294768832120359364886966158193761034812239295374570989258821159073730883488311674758799970140590902667303975583580562948721812227383572", "id": "MD_9920456618307508827294768"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1001274550809281076346124 | 10012745508092810763461247594302141219743847477503629386045858075008041365236265830110028577237320663042752579097991199569867636253387814402165902424003639 | 2025-04-16T15:41:55 | DS_xaasqmrdv28s_0 | 1 | ORCA | DFT-ωB97X | -17,657.538169 | [
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-2.27... | [] | null | null | null | null | null | null | 6.37794 | 2.938356 | null | CO_1321371035918368917391376 | 13213710359183689173913764190757317242915504153033692790121435714182603677995370687423118313156587663974098076174316151057890491337040152003569846970790278 | 6231212812090225629951858974387451119208195392277865815845090639506459351056606986613994672233143267332294661293868488741285590562716908342608431130352770 | [
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"test_1200K_1549"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3888/MD_1302662331510017078293888.json | null | {"dihedrals": [125.47, 81.27, 23.57], "hash": "13026623315100170782938883046358569640891560750888564663572297515953973385691651964909339509992780584591602631668403970533452610631497941391342989673574109", "id": "MD_1302662331510017078293888"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4902567835355895376228561 | 4902567835355895376228561602869630826038912369529434520095940659228639369433256945487607636157853871178236658756751550211794175862495313012237821254534187 | 2025-04-16T18:14:58 | DS_xaasqmrdv28s_0 | 1 | ORCA | DFT-ωB97X | -17,657.308716 | [
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2.89753... | [] | null | null | null | null | null | null | 7.260991 | 2.77279 | null | CO_4654110383559131441199235 | 4654110383559131441199235044830880243897417176002265260169420122952905951229178417463089680789280062177296907559060871227243558375126865926944958617549547 | 9412810994262192725371775660964560644255384031228983031469132502972901478078710414538269975703714189538609224582647819146784701323755697765360706157716851 | [
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End of preview. Expand
in Data Studio
Cite this dataset
Kovács, D. P., Oord, C., Kucera, J., Allen, A. E. A., Cole, D. J., Ortner, C., and Csányi, G. 3BPA test 1200K. ColabFit, 2023. https://doi.org/10.60732/397ba16b
Cite this dataset
Kovács, D. P., Oord, C., Kucera, J., Allen, A. E. A., Cole, D. J., Ortner, C., and Csányi, G. 3BPA test 1200K. ColabFit, 2023. https://doi.org/10.60732/397ba16bThis dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
https://materials.colabfit.org/id/DS_xaasqmrdv28s_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
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Dataset Name
3BPA test 1200K
Description
Test configurations with MD simulations performed at 1200K from 3BPA, used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules.
Dataset authors
Dávid Péter Kovács, Cas van der Oord, Jiri Kucera, Alice E. A. Allen, Daniel J. Cole, Christoph Ortner, Gábor Csányi
Publication
https://doi.org/10.1021/acs.jctc.1c00647
Original data link
https://doi.org/10.1021/acs.jctc.1c00647
License
CC-BY-4.0
Number of unique molecular configurations
2139
Number of atoms
57753
Elements included
C, H, N, O
Properties included
energy, atomic forces
Usage
ds.parquet: Aggregated dataset information.co/directory: Configuration rows each include a structure, calculated properties, and metadata.cs/directory : Configuration sets are subsets of configurations grouped by some common characteristic. Ifcs/does not exist, no configurations sets have been defined for this dataset.cs_co_map/directory : The mapping of configurations to configuration sets (if defined).
ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
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