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Name COLL_validation
Extended ID COLL_validation_GasteigerGiriMargrafGunnemann__DS_1y25o4zvyfm0_0
Description Validation 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
DOI 10.60732/a1ccb643

Cite as: Gasteiger, J., Giri, S., Margraf, J. T., and G√ľnnemann, S. "COLL validation." ColabFit, 2023.
For other citation formats, see the DataCite Fabrica page for this dataset.
Elements C (33.07%)
H (54.06%)
O (12.86%)
Number of Data Objects 10,000
Number of Configurations 10,000
Number of Atoms 101,847
Configuration Sets by Name (None)
Configuration Sets by ID (None)
Data Objects Too many to display
ColabFit ID DS_1y25o4zvyfm0_0
Files colabfitspec.json

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