Dataset

COLL_test

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Name :

COLL_test

Extended ID :

COLL_test__Gasteiger-Giri-Margraf-Gunnemann__DS_anwiyxoek66t_0

ColabFit ID :

DS_anwiyxoek66t_0

Files :

colabfitspec.json

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.

Num. Configurations :

9,480

Num. Atoms :

97,886

Downloads :

Calculated Property Types :

atomic_forces atomization_energy cauchy_stress energy

Elements :

C (33.03%) H (54.31%) O (12.65%)

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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