Dataset

COLL-test


Download Dataset XYZ file

Name COLL-test
Extended ID COLL-test_GasteigerGiriMargrafGunnemann__DS_gnuwdf4eo4wh_0
Description Test 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
Elements C (33.03%)
H (54.31%)
O (12.65%)
Number of Data Objects 9,480
Number of Configurations 9,480
Number of Atoms 97,886
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
ColabFit ID DS_gnuwdf4eo4wh_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.