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Name ISO17_NC_2017
Extended ID ISO17_NC_2017_VandermauseXieLimOwenKozinsky__DS_ngsaypfb9rnj_0
Description 129 molecules of composition C7O2H10 from the QM9 dataset with 5000 conformational geometries apiece. Molecular dynamics data was simulated using the Fritz-Haber Institute ab initio simulation software.
Authors Jonathan Vandermause
Yu Xie
Jin Soo Lim
Cameron J. Owen
Boris Kozinsky
DOI 10.60732/ad0a0039

Cite as: Vandermause, J., Xie, Y., Lim, J. S., Owen, C. J., and Kozinsky, B. "ISO17 NC 2017." ColabFit, 2023.
For other citation formats, see the DataCite Fabrica page for this dataset.
Elements C (36.84%)
H (52.63%)
O (10.53%)
Number of Data Objects 640,855
Number of Configurations 640,855
Number of Atoms 12,176,245
Configuration Sets by Name (None)
Configuration Sets by ID (None)
Data Objects Too many to display
ColabFit ID DS_ngsaypfb9rnj_0
Files colabfitspec.json

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