Dataset

COMP6v2-B973c-def2mTZVP


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Name :
COMP6v2-B973c-def2mTZVP
Extended ID :
COMP6v2-B973c-def2mTZVP__Huddleston-Zubatyuk-Smith-Roitberg-Isayev-Pickering-Devereux-Barros__DS_0dbwoxq96gga_0
ColabFit ID :
DS_0dbwoxq96gga_0
Files :
colabfitspec.json
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, 2024. https://doi.org/10.60732/2228cf4a.
For other citation formats, see the DataCite Fabrica page for this dataset.
Num. Configurations :
156,317
Num. Atoms :
3,785,763
Downloads :
141
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%)
Methods :
DFT-B973c
Software :
ORCA 4.2.1
Publication Link :
https://doi.org/10.1021/acs.jctc.0c00121
Data Source Link :
https://doi.org/10.5281/zenodo.10126157
Configuration Sets by Name :
Configuration Sets by ID :
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