sarpaykent/GotenNet
Updated
•
1
Datasets:
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_1000082083592767107204986
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| 2025-04-16T16:30:05
|
DS_xwmthngerf71_0
| 1
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FHI-aims
|
DFT-PBE+MBE
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data/MD/1358/MD_7974084108286216484751358.json
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{"basis-set": "tight", "thermostat": "Nos\u00e9-Hoover, effective mass=1700/cm", "hash": "7974084108286216484751358808541391562734163811575051331827019134340491167742077760478988627567517082202851378696416061922920194545002855666386174232389587", "id": "MD_7974084108286216484751358"}
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PO_1000040948796169107980890
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| 2025-04-16T17:23:25
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DS_xwmthngerf71_0
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FHI-aims
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DFT-PBE+MBE
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data/MD/1358/MD_7974084108286216484751358.json
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{"basis-set": "tight", "thermostat": "Nos\u00e9-Hoover, effective mass=1700/cm", "hash": "7974084108286216484751358808541391562734163811575051331827019134340491167742077760478988627567517082202851378696416061922920194545002855666386174232389587", "id": "MD_7974084108286216484751358"}
|
End of preview. Expand
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Cite this dataset
Chmiela, S., Vassilev-Galindo, V., Unke, O. T., Kabylda, A., Sauceda, H. E., Tkatchenko, A., and Müller, K. MD22 DHA. ColabFit, 2023. https://doi.org/10.60732/9d9083b8
Cite this dataset
Chmiela, S., Vassilev-Galindo, V., Unke, O. T., Kabylda, A., Sauceda, H. E., Tkatchenko, A., and Müller, K. MD22 DHA. ColabFit, 2023. https://doi.org/10.60732/9d9083b8This 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_xwmthngerf71_0
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Dataset Name
MD22 DHA
Description
Dataset containing MD trajectories of DHA (docosahexaenoic acid) from the MD22 benchmark set. MD22 represents a collection of datasets in a benchmark that can be considered an updated version of the MD17 benchmark datasets, including more challenges with respect to system size, flexibility and degree of non-locality. The datasets in MD22 include MD trajectories of the protein Ac-Ala3-NHMe; the lipid DHA (docosahexaenoic acid); the carbohydrate stachyose; nucleic acids AT-AT and AT-AT-CG-CG; and the buckyball catcher and double-walled nanotube supramolecules. Each of these is included here in a separate dataset, as represented on sgdml.org. Calculations were performed using FHI-aims and i-Pi software at the DFT-PBE+MBD level of theory. Trajectories were sampled at temperatures between 400-500 K at 1 fs resolution.
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
69744
Number of atoms
3905664
Elements included
C, H, 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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Size of downloaded dataset files:
155 MB
Size of the auto-converted Parquet files:
155 MB
Number of rows:
69,745
Models trained or fine-tuned on colabfit/MD22_DHA