Dataset
COMP6v2-B973c-def2mTZVP
Download Dataset XYZ file
| Name | COMP6v2-B973c-def2mTZVP |
|---|---|
| Extended ID | COMP6v2-B973c-def2mTZVP_HuddlestonZubatyukSmithRoitbergIsayevPickeringDevereuxBarros__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 |
None
https://commons.datacite.org/doi.org/None https://doi.datacite.org/dois/None https://doi.org/None 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/None. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Elements |
C (34.19%) Cl (0.64%) F (0.61%) H (50.15%) N (6.93%) O (6.15%) S (1.35%) |
| Number of Data Objects | 156,330 |
| 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) |
| Data Objects | Too many to display |
| 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.