Dataset

COLL_validation


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Name :
COLL_validation
Extended ID :
COLL_validation__Gasteiger-Giri-Margraf-Gunnemann__DS_1y25o4zvyfm0_0
ColabFit ID :
DS_1y25o4zvyfm0_0
Files :
colabfitspec.json
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 Günnemann
DOI :
10.60732/a1ccb643 https://commons.datacite.org/doi.org/10.60732/a1ccb643 https://doi.datacite.org/dois/10.60732%2Fa1ccb643 https://doi.org/10.60732/a1ccb643 Cite as: Gasteiger, J., Giri, S., Margraf, J. T., and Günnemann, S. "COLL validation." ColabFit, 2023. https://doi.org/10.60732/a1ccb643.
For other citation formats, see the DataCite Fabrica page for this dataset.
Num. Configurations :
9,999
Num. Atoms :
101,829
Downloads :
23
Calculated Property Types :
atomic_forces atomization_energy cauchy_stress energy
Elements :
C (33.07%) H (54.06%) O (12.86%)
Methods :
DFT-revPBE+D3
Software :
ORCA
Publication Link :
https://doi.org/10.48550/arXiv.2011.14115
Data Source Link :
https://doi.org/10.6084/m9.figshare.13289165.v1
Configuration Sets by Name :
Configuration Sets by ID :
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