Dataset

COMP6v2-B973c-def2mTZVP


Dataset Downloads Coming Soon

Name COMP6v2-B973c-def2mTZVP
Extended ID COMP6v2-B973c-def2mTZVP__Huddleston-Zubatyuk-Smith-Roitberg-Isayev-Pickering-Devereux-Barros__DS_0dbwoxq96gga_0
Description COMP6v2-B973c-def2mTZVP is the portion of COMP6v2 calculated at the B973c/def2mTZVP level of theory. COmprehensive Machine-learning Potential (COMP6) Benchmark Suite version 2.0 is an extension of the COMP6 benchmark found in the following repository: https://github.com/isayev/COMP6. COMP6v2 is a data set of density functional properties for molecules containing H, C, N, O, S, F, and Cl. It is available at the following levels of theory: wB97X/631Gd (data used to train model in the ANI-2x paper); wB97MD3BJ/def2TZVPP; wB97MV/def2TZVPP; B973c/def2mTZVP. The 6 subsets from COMP6 (ANI-MD, DrugBank, GDB07to09, GDB10to13 Tripeptides, and s66x8) are contained in each of the COMP6v2 datasets corresponding to the above levels of theory.
Authors Kate Huddleston
Roman Zubatyuk
Justin Smith
Adrian Roitberg
Olexandr Isayev
Ignacio Pickering
Christian Devereux
Kipton Barros
DOI 10.60732/2228cf4a
https://commons.datacite.org/doi.org/10.60732/2228cf4a
https://doi.datacite.org/dois/10.60732%2F2228cf4a
https://doi.org/10.60732/2228cf4a

Cite as: Huddleston, K., Zubatyuk, R., Smith, J., Roitberg, A., Isayev, O., Pickering, I., Devereux, C., and Barros, K. "COMP6v2-B973c-def2mTZVP." ColabFit, 2023. https://doi.org/10.60732/2228cf4a.
For other citation formats, see the DataCite Fabrica page for this dataset.
Calculated Property Types atomic_forces
cauchy_stress
energy
Elements C (34.19%)
Cl (0.64%)
F (0.61%)
H (50.15%)
N (6.93%)
O (6.15%)
S (1.35%)
Number of Configurations 156,330
Number of Atoms 3,786,071
Links https://doi.org/10.5281/zenodo.10126157
https://doi.org/10.1021/acs.jctc.0c00121
Configuration Sets by Name (None)
Configuration Sets by ID (None)
Calculated Properties
ColabFit ID DS_0dbwoxq96gga_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.