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Name ISO17_NC_2017
Extended ID ISO17_NC_2017_VandermauseXieLimOwenKozinsky__DS_tyi807beniwx_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
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_tyi807beniwx_0
Files colabfitspec.json

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