Dataset

COLL-train



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Name COLL-train
Extended ID COLL-train_GasteigerGiriMargrafGunnemann__DS_ehn9uyzrwmno_0
Description Training set from COLL. Consists of configurations taken from molecular collisions of different small organic molecules. Energies and forces for 140,000 random snapshots taken from these trajectories were recomputed with density functional theory (DFT). These calculations were performed with the revPBE functional and def2-TZVP basis, including D3 dispersion corrections
Authors Johannes Gasteiger
Shankari Giri
Johannes T. Margraf
Stephan G√ľnnemann
Elements C (32.99%)
H (54.05%)
O (12.97%)
Number of Data Objects 119,974
Number of Configurations 119,978
Number of Atoms 1,225,314
Links https://doi.org/10.48550/arXiv.2011.14115
https://doi.org/10.6084/m9.figshare.13289165.v1
Configuration Sets by Name (None)
Configuration Sets by ID (None)
Data Objects Too many to display
ColabFit ID DS_ehn9uyzrwmno_0
Files colabfitspec.json

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