Dataset
OrbNet_Denali
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| Name | OrbNet_Denali |
|---|---|
| Extended ID | OrbNet_Denali__Christensen-Sirumalla-Qiao-OConnor-Smith-Ding-Bygrave-Anandkumar-Welborn-Manby-III__DS_5obi9nxcgmof_0 |
| Description | All DFT single-point calculations for the OrbNet Denali training set were carried out in Entos Qcore version 0.8.17 at the ωB97X-D3/def2-TZVP level of theory using in-core density fitting with the neese=4 DFT integration grid. |
| Authors |
Anders S. Christensen Sai Krishna Sirumalla Zhuoran Qiao Michael B. OConnor Daniel G. A. Smith Feizhi Ding Peter J. Bygrave Animashree Anandkumar Matthew Welborn Frederick R. Manby Thomas F. Miller III |
| DOI |
10.60732/b6043e2b
https://commons.datacite.org/doi.org/10.60732/b6043e2b https://doi.datacite.org/dois/10.60732%2Fb6043e2b https://doi.org/10.60732/b6043e2b Cite as: Christensen, A. S., Sirumalla, S. K., Qiao, Z., OConnor, M. B., Smith, D. G. A., Ding, F., Bygrave, P. J., Anandkumar, A., Welborn, M., Manby, F. R., and III, T. F. M. "OrbNet Denali." ColabFit, 2023. https://doi.org/10.60732/b6043e2b. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Calculated Property Types |
atomic_forces cauchy_stress energy |
| Elements |
B (0.04%) Br (0.17%) C (40.14%) Ca (0.0%) Cl (0.52%) F (0.86%) H (43.94%) I (0.08%) K (0.0%) Li (0.03%) Mg (0.01%) N (6.14%) Na (0.03%) O (6.9%) P (0.23%) S (0.85%) Si (0.06%) |
| Number of Configurations | 2,338,215 |
| Number of Atoms | 104,958,650 |
| Links |
https://doi.org/10.6084/m9.figshare.14883867.v2 https://doi.org/10.1063/5.0061990 |
| Configuration Sets by Name | (None) |
| Configuration Sets by ID | (None) |
| Calculated Properties | |
| ColabFit ID | DS_5obi9nxcgmof_0 |
| Files | colabfitspec.json |
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