Dataset
WS22_alanine
Species content of dataset
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| Name | WS22_alanine |
|---|---|
| Extended ID | WS22_alanine__Jr-Zhang-Dral-Barbatti__DS_vxtsip8qgm7t_0 |
| Description | Configurations of alanine 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/f74456fc
https://commons.datacite.org/doi.org/10.60732/f74456fc https://doi.datacite.org/dois/10.60732%2Ff74456fc https://doi.org/10.60732/f74456fc Cite as: Jr, M. P., Zhang, S., Dral, P. O., and Barbatti, M. "WS22 alanine." ColabFit, 2023. https://doi.org/10.60732/f74456fc. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Calculated Property Types |
atomic_forces cauchy_stress energy |
| Elements |
C (23.08%)
H (53.85%) N (7.69%) O (15.38%) |
| Number of Configurations | 119,991 |
| Number of Atoms | 1,559,883 |
| Publication Link | https://doi.org/10.1038/s41597-023-01998-3 |
| Data Source Link | https://doi.org/10.5281/zenodo.7032333 |
| Configuration Sets by Name | |
| Configuration Sets by ID | |
| ColabFit ID | DS_vxtsip8qgm7t_0 |
| Downloads | 6 |
| Files | colabfitspec.json |
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