sarpaykent/GotenNet
Updated
•
1
Datasets:
Dataset Viewer
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
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string | dataset_name
string | dataset_authors
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int32 | dataset_nproperty_objects
int64 | dataset_nconfigurations
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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
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int64 | dataset_last_modified
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sequence | dataset_publication_year
string | dataset_total_elements_ratios
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] | 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 | [
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] | 2023-12-02T04:20:44 | 10003153382578339401656033434190354932667811161772091620204658590797370676852343506011490392603075600292001874419758984894189356634217636319141613400187333 | CO_1000315338257833940165603 | MD22_AT_AT | [
"Stefan Chmiela",
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"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} | [
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"Oliver T. Unke",
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in Data Studio
Dataset
MD22 AT AT
Description
Dataset containing MD trajectories of AT-AT DNA base pairs from the MD22 benchmark set. {DESC}
Additional details stored in dataset columns prepended with "dataset_".
Dataset authors
Stefan Chmiela, Valentin Vassilev-Galindo, Oliver T. Unke, Adil Kabylda, Huziel E. Sauceda, Alexandre Tkatchenko, Klaus-Robert Müller
Publication
https://doi.org/10.1126/sciadv.adf0873
Original data link
License
CC0-1.0
Number of unique molecular configurations
20001
Number of atoms
1200060
Elements included
C, H, N, O
Properties included
energy, atomic forces, cauchy stress
Cite this dataset
Chmiela, S., Vassilev-Galindo, V., Unke, O. T., Kabylda, A., Sauceda, H. E., Tkatchenko, A., and Müller, K. MD22 AT AT. ColabFit, 2023. https://doi.org/10.60732/3e801453
- Downloads last month
- 29
Size of downloaded dataset files:
67.4 MB
Size of the auto-converted Parquet files:
67.4 MB
Number of rows:
19,999
Models trained or fine-tuned on colabfit/MD22_AT_AT