Dataset

WS22_sma


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Name :
WS22_sma
Extended ID :
WS22_sma__Jr-Zhang-Dral-Barbatti__DS_jz8yny1m7xer_0
ColabFit ID :
DS_jz8yny1m7xer_0
Files :
colabfitspec.json
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.
Num. Configurations :
120,028
Num. Atoms :
2,280,532
Downloads :
109
Calculated Property Types :
atomic_forces cauchy_stress energy
Elements :
C (42.11%) H (47.37%) N (5.26%) O (5.26%)
Methods :
DFT-PBE0
Software :
Gaussian 09
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 :
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