Dataset

WS22_sma


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Name WS22_sma
Extended ID WS22_sma__Jr-Zhang-Dral-Barbatti__DS_jz8yny1m7xer_0
Description Configurations of sma 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/bd5d6dc9
https://commons.datacite.org/doi.org/10.60732/bd5d6dc9
https://doi.datacite.org/dois/10.60732%2Fbd5d6dc9
https://doi.org/10.60732/bd5d6dc9

Cite as: Jr, M. P., Zhang, S., Dral, P. O., and Barbatti, M. "WS22 sma." ColabFit, 2023. https://doi.org/10.60732/bd5d6dc9.
For other citation formats, see the DataCite Fabrica page for this dataset.
Calculated Property Types atomic_forces
cauchy_stress
energy
Elements C (42.11%)
H (47.37%)
N (5.26%)
O (5.26%)
Number of Configurations 120,040
Number of Atoms 2,280,760
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_jz8yny1m7xer_0
Files colabfitspec.json

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