Dataset

COMP6v2-wB97MV-def2TZVPP


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Name COMP6v2-wB97MV-def2TZVPP
Extended ID COMP6v2-wB97MV-def2TZVPP__Huddleston-Zubatyuk-Smith-Roitberg-Isayev-Pickering-Devereux-Barros__DS_m6etjqhlu40m_0
Description COMP6v2-wB97MV-def2TZVPP is the portion of COMP6v2 calculated at the wB97MV/def2TZVPP 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/e98b76e7
https://commons.datacite.org/doi.org/10.60732/e98b76e7
https://doi.datacite.org/dois/10.60732%2Fe98b76e7
https://doi.org/10.60732/e98b76e7

Cite as: Huddleston, K., Zubatyuk, R., Smith, J., Roitberg, A., Isayev, O., Pickering, I., Devereux, C., and Barros, K. "COMP6v2-wB97MV-def2TZVPP." ColabFit, 2023. https://doi.org/10.60732/e98b76e7.
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 156,369
Number of Atoms 3,787,406
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_m6etjqhlu40m_0
Files colabfitspec.json

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