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Name COMP6v2-wB97X-631Gd
Extended ID COMP6v2-wB97X-631Gd_HuddlestonZubatyukSmithRoitbergIsayevPickeringDevereuxBarros__DS_15m7etw1om8a_0
Description COMP6v2-wB97X-631Gd is the portion of COMP6v2 calculated at the wB97X/631Gd 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: 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 None

Cite as: Huddleston, K., Zubatyuk, R., Smith, J., Roitberg, A., Isayev, O., Pickering, I., Devereux, C., and Barros, K. "COMP6v2-wB97X-631Gd." ColabFit, 2023.
For other citation formats, see the DataCite Fabrica page for this dataset.
Elements C (34.21%)
Cl (0.62%)
F (0.59%)
H (50.17%)
N (6.91%)
O (6.19%)
S (1.31%)
Number of Data Objects 157,728
Number of Configurations 157,728
Number of Atoms 3,897,978
Configuration Sets by Name (None)
Configuration Sets by ID (None)
Data Objects Too many to display
ColabFit ID DS_15m7etw1om8a_0
Files colabfitspec.json

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