Dataset

COLL_test


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Name COLL_test
Extended ID COLL_test_GasteigerGiriMargrafGunnemann__DS_anwiyxoek66t_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
DOI 10.60732/7b135132
https://commons.datacite.org/doi.org/10.60732/7b135132
https://doi.datacite.org/dois/10.60732%2F7b135132
https://doi.org/10.60732/7b135132

Cite as: Gasteiger, J., Giri, S., Margraf, J. T., and Günnemann, S. "COLL test." ColabFit, 2023. https://doi.org/10.60732/7b135132.
For other citation formats, see the DataCite Fabrica page for this dataset.
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/10.6084/m9.figshare.13289165.v1
https://doi.org/10.48550/arXiv.2011.14115
Configuration Sets by Name (None)
Configuration Sets by ID (None)
Data Objects
ColabFit ID DS_anwiyxoek66t_0
Files colabfitspec.json

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