WS22 -- ColabFit
Collection
Datasets from WS22 (https://doi.org/10.5281/zenodo.7032333) in ColabFit format • 10 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_1002431589597202163167520 | 10024315895972021631675204099218308381769700870634121079633859945728421289525196541921399292106085169528516860485464849203268940020796007715010592936075889 | 2025-04-16T18:10:37 | DS_w3sximoit8bj_0 | 1 | Gaussian 09 | DFT-PBE0 | -13,379.82138 | [
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] | null | data/MD/6151/MD_1328053828533783752466151.json | data/MD/2565/MD_6340342868556048952162565.json | null | {"conformation-identifier": "trans_4", "dipole-moment": [-1.5786214167704546, 4.78172261901736, 0.144361631294004], "electronic-spatial-extent": 1967.8863, "isotropic-polarizability": [161.01548, -8.91452337, 79.006738, 161.01548, -8.91452337, 79.006738], "mulliken-charges": [[-0.597791], [0.085126], [-0.308816], [-0.083369], [0.189112], [-0.211081], [-0.360594], [0.451973], [-0.374028], [-0.546984], [0.234121], [0.216484], [0.253295], [0.250063], [0.419153], [0.383337]], "quadrupole-moment": [[-62.6652, -1.579, 2.1088], [-1.579, -51.1381, 0.1667], [2.1088, 0.1667, -59.4859]], "rotational-constants": [4.7079635, 0.5820889, 0.5190263], "hash": "6340342868556048952162565330189760989077148614372481038185750682947970722765956980232151747082323896214442144267632396603691534640198087212302301037197024", "id": "MD_6340342868556048952162565"} | {"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"} |
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Cite this dataset
Jr, M. P., Zhang, S., Dral, P. O., and Barbatti, M. WS22 urocanic. ColabFit, 2023. https://doi.org/10.60732/4b1f8c83
Cite this dataset
Jr, M. P., Zhang, S., Dral, P. O., and Barbatti, M. WS22 urocanic. ColabFit, 2023. https://doi.org/10.60732/4b1f8c83This dataset has been curated and formatted for the ColabFit Exchange
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Dataset Name
WS22 urocanic
Description
Configurations of urocanic from WS22. The WS22 database combines Wigner sampling with geometry interpolation to generate 1.18 million molecular geometries equally distributed into 10 independent datasets of flexible organic molecules with varying sizes and chemical complexity. In addition to the potential energy and forces required to construct potential energy surfaces, the WS22 database provides several other quantum chemical properties, all obtained via single-point calculations for each molecular geometry. All quantum chemical calculations were performed with the Gaussian 09 program.
Dataset authors
Max Pinheiro Jr, Shuang Zhang, Pavlo O. Dral, Mario Barbatti
Publication
https://doi.org/10.1038/s41597-023-01998-3
Original data link
https://doi.org/10.5281/zenodo.7032333
License
CC-BY-4.0
Number of unique molecular configurations
119986
Number of atoms
1919776
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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Size of downloaded dataset files:
138 MB
Size of the auto-converted Parquet files:
138 MB
Number of rows:
119,987