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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