Dataset

COLL_train

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Name :

COLL_train

Extended ID :

COLL_train__Gasteiger-Giri-Margraf-Gunnemann__DS_cifhpgzw3ckj_0

ColabFit ID :

DS_cifhpgzw3ckj_0

Files :

colabfitspec.json

Description :

Training 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/f95867ef https://commons.datacite.org/doi.org/10.60732/f95867ef https://doi.datacite.org/dois/10.60732%2Ff95867ef https://doi.org/10.60732/f95867ef Cite as: Gasteiger, J., Giri, S., Margraf, J. T., and Günnemann, S. "COLL train." ColabFit, 2023. https://doi.org/10.60732/f95867ef.
For other citation formats, see the DataCite Fabrica page for this dataset.

Num. Configurations :

119,965

Num. Atoms :

1,225,234

Downloads :

Calculated Property Types :

atomic_forces atomization_energy cauchy_stress energy

Elements :

C (32.99%) H (54.05%) O (12.97%)

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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