sGDML -- ColabFit
Collection
Datasets from sGDML (www.sgdml.org) in ColabFit format • 11 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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
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PO_1001602329965522568553258 | 10016023299655225685532586529228582351247221462804044604177369320663710020144755292127331793859942645378868541576720537686542583771430808996621672773651857 | 2025-04-16T15:44:18 | DS_xy48avqcknnk_0 | 1 | Psi4 | CCSD | -17,592.143976 | [
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PO_1002228936748551973005731 | 10022289367485519730057312613498690763054867639737383949141517127434446102092053919958302452105238408920595226364596271161572951349673898537311033970289710 | 2025-04-16T18:35:06 | DS_xy48avqcknnk_0 | 1 | Psi4 | CCSD | -17,592.211197 | [
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PO_1001377964664167187579291 | 10013779646641671875792911322489021236061374627814340754245158814271906932085393068935320923460156589895091474662673686469274761324726628897344058062058119 | 2025-04-17T17:35:57 | DS_xy48avqcknnk_0 | 1 | Psi4 | CCSD | -17,592.174647 | [
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PO_1003787304193773975407044 | 10037873041937739754070443666287675620325744889514393681662315459938130020599043756072954569488136386891985347001291055635529003167020551608925379723107735 | 2025-04-16T17:38:30 | DS_xy48avqcknnk_0 | 1 | Psi4 | CCSD | -17,592.121766 | [
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PO_4951334956324560356369148 | 4951334956324560356369148561671254925339791756264785712350007130575507550307443735041018991078924955678868755272690045041245281115732620503161297554534655 | 2025-04-16T20:35:24 | DS_xy48avqcknnk_0 | 1 | Psi4 | CCSD | -17,592.299846 | [
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PO_4965943080817019273945965 | 4965943080817019273945965292819326966838122727963500042602473737985106584591031786272580118534630744195494083909792729059036601650449192506311502193010572 | 2025-04-16T16:43:28 | DS_xy48avqcknnk_0 | 1 | Psi4 | CCSD | -17,592.536183 | [
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PO_4942216075563334332142144 | 4942216075563334332142144815623640346321848130715299064576126496994742636322580069061953397894100674438793030389799002769399282856213286002351259912193756 | 2025-04-16T20:32:46 | DS_xy48avqcknnk_0 | 1 | Psi4 | CCSD | -17,592.32125 | [
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End of preview. Expand in Data Studio
Cite this dataset
Chmiela, S., Sauceda, H. E., Müller, K., and Tkatchenko, A. sGDML Aspirin ccsd NC2018 train. ColabFit, 2023. https://doi.org/10.60732/51775b8b
Cite this dataset
Chmiela, S., Sauceda, H. E., Müller, K., and Tkatchenko, A. sGDML Aspirin ccsd NC2018 train. ColabFit, 2023. https://doi.org/10.60732/51775b8bThis 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_xy48avqcknnk_0
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Dataset Name
sGDML Aspirin ccsd NC2018 train
Description
The train set of a train/test pair from the aspirin dataset from sGDML. To create the coupled cluster datasets, the data used for training the models were created by running abinitio MD in the NVT ensemble using the Nosé-Hoover thermostat at 500 K during a 200 ps simulation with a resolution of 0.5 fs. Energies and forces were recalculated by all-electron coupled cluster with single, double and perturbative triple excitations (CCSD(T)). The Dunning correlation-consistent basis set CCSD/cc-pVDZ was used for aspirin. All calculations were performed with the Psi4 software suite.
Dataset authors
Stefan Chmiela, Huziel E. Sauceda, Klaus-Robert Müller, Alexandre Tkatchenko
Publication
https://doi.org/10.1038/s41467-018-06169-2
Original data link
License
MIT
Number of unique molecular configurations
996
Number of atoms
20916
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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