Dataset
ANI-2x-B973c-def2mTZVP
Species content of dataset
| Name | ANI-2x-B973c-def2mTZVP |
|---|---|
| Extended ID | ANI-2x-B973c-def2mTZVP__Huddleston-Zubatyuk-Smith-Roitberg-Isayev-Pickering-Devereux-Barros__DS_gjr8gi1tb8wh_0 |
| Description | ANI-2x-B973c-def2mTZVP is a portion of the ANI-2x dataset, which includes DFT-calculated energies for structures from 2 to 63 atoms in size containing H, C, N, O, S, F, and Cl. This portion of ANI-2x was calculated in ORCA at the B973c level of theory using the def2m-TZVP basis set. Configuration sets are divided by number of atoms per structure. Force corrections and dipoles are recorded in the metadata. |
| Authors |
Kate Huddleston Roman Zubatyuk Justin Smith Adrian Roitberg Olexandr Isayev Ignacio Pickering Christian Devereux Kipton Barros |
| DOI |
10.60732/d4e67cf8
https://commons.datacite.org/doi.org/10.60732/d4e67cf8 https://doi.datacite.org/dois/10.60732%2Fd4e67cf8 https://doi.org/10.60732/d4e67cf8 Cite as: Huddleston, K., Zubatyuk, R., Smith, J., Roitberg, A., Isayev, O., Pickering, I., Devereux, C., and Barros, K. "ANI-2x-B973c-def2mTZVP." ColabFit, 2024. https://doi.org/10.60732/d4e67cf8. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Calculated Property Types |
atomic_forces cauchy_stress energy |
| Elements |
C (28.42%)
Cl (0.69%) F (0.8%) H (48.13%) N (10.65%) O (8.54%) S (2.78%) |
| Number of Configurations | 9,642,825 |
| Number of Atoms | 146,644,476 |
| Publication Link | https://doi.org/10.1021/acs.jctc.0c00121 |
| Data Source Link | https://doi.org/10.5281/zenodo.10108942 |
| Configuration Sets by Name | |
| Configuration Sets by ID | |
| ColabFit ID | DS_gjr8gi1tb8wh_0 |
| Downloads | 0 |
| Files | colabfitspec.json |
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