Dataset

WS22_dmabn


Download Dataset XYZ files Download Dataset Parquet files

Name WS22_dmabn
Extended ID WS22_dmabn__Jr-Zhang-Dral-Barbatti__DS_srva1ami36vs_0
Description Configurations of dmabn 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/ad4e82a6
https://commons.datacite.org/doi.org/10.60732/ad4e82a6
https://doi.datacite.org/dois/10.60732%2Fad4e82a6
https://doi.org/10.60732/ad4e82a6

Cite as: Jr, M. P., Zhang, S., Dral, P. O., and Barbatti, M. "WS22 dmabn." ColabFit, 2023. https://doi.org/10.60732/ad4e82a6.
For other citation formats, see the DataCite Fabrica page for this dataset.
Calculated Property Types atomic_forces
cauchy_stress
energy
Elements C (42.86%)
H (47.62%)
N (9.52%)
Number of Configurations 120,000
Number of Atoms 2,520,000
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_srva1ami36vs_0
Files colabfitspec.json

No uploaded content is transferred in ownership from the original creators to ColabFit. All content is distributed under the license specified by its contributor who has stated that he or she has the authority to share it under the specified license.