Name: COLL test
License: CC-BY-4.0

Dataset

COLL_test

Download Original Data Files 3.0 MB

Download Dataset Parquet Files 7.5 MB

Download Dataset XYZ Files 4.2 MB

Find on Hugging Face 🤗

View the COLL family of datasets

Species content of dataset

Name :

COLL_test

Authors :

Johannes Gasteiger, Shankari Giri, Johannes T. Margraf, Stephan Günnemann

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

DOI :

https://doi.org/10.60732/7b135132 https://commons.datacite.org/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.

ColabFit ID :

DS_anwiyxoek66t_0

Extended ID :

COLL_test__Gasteiger-Giri-Margraf-Gunnemann__DS_anwiyxoek66t_0

Date Added :

2023-10-07

License :

CC-BY-4.0

Downloads :

Num. Configurations :

9,480

Num. Atoms :

97,886

Calculated Property Types :

atomic_forces atomization_energy 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

Spec File :

colabfitspec.json

Configuration Sets by Name :

Configuration Sets by ID :

Dataset viewer powered by Hugging Face

Report an issue with this dataset

Related Datasets

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.