Dataset

WS22_urea


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Name WS22_urea
Extended ID WS22_urea__Jr-Zhang-Dral-Barbatti__DS_0upwmrh3apql_0
Description Configurations of urea 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.
Authors Max Pinheiro Jr
Shuang Zhang
Pavlo O. Dral
Mario Barbatti
DOI 10.60732/8f44aef0
https://commons.datacite.org/doi.org/10.60732/8f44aef0
https://doi.datacite.org/dois/10.60732%2F8f44aef0
https://doi.org/10.60732/8f44aef0

Cite as: Jr, M. P., Zhang, S., Dral, P. O., and Barbatti, M. "WS22 urea." ColabFit, 2023. https://doi.org/10.60732/8f44aef0.
For other citation formats, see the DataCite Fabrica page for this dataset.
Calculated Property Types atomic_forces
cauchy_stress
energy
Elements C (12.5%)
H (50.0%)
N (25.0%)
O (12.5%)
Number of Configurations 120,000
Number of Atoms 960,000
Links https://doi.org/10.5281/zenodo.7032333
https://doi.org/10.1038/s41597-023-01998-3
Configuration Sets by Name (None)
Configuration Sets by ID (None)
Calculated Properties
ColabFit ID DS_0upwmrh3apql_0
Files colabfitspec.json

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