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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