Dataset

COLL_validation


Dataset Downloads Coming Soon

Name COLL_validation
Extended ID COLL_validation__Gasteiger-Giri-Margraf-Günnemann__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 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.
Calculated Property Types atomic_forces
atomization_energy
cauchy_stress
energy
Elements C (33.07%)
H (54.06%)
O (12.86%)
Number of Configurations 10,000
Number of Atoms 101,847
Links https://doi.org/10.6084/m9.figshare.13289165.v1
https://doi.org/10.48550/arXiv.2011.14115
Configuration Sets by Name (None)
Configuration Sets by ID (None)
Calculated Properties
ColabFit ID DS_1y25o4zvyfm0_0
Files colabfitspec.json

No uploaded content is transferred in ownership from the original creators to ColabFit. All content is distributed under the license specified by its contributor who has stated that he or she has the authority to share it under the specified license.