Dataset

OrbNet_Denali


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Species content of dataset


Name :
OrbNet_Denali
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
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.
DOI :
https://doi.org/10.60732/b6043e2b https://commons.datacite.org/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.
ColabFit ID :
DS_5obi9nxcgmof_0
Extended ID :
OrbNet_Denali__Christensen-Sirumalla-Qiao-OConnor-Smith-Ding-Bygrave-Anandkumar-Welborn-Manby-III__DS_5obi9nxcgmof_0
Date Added :
2023-08-09
License :
CC-BY-4.0
Downloads :
35
Num. Configurations :
2,337,230
Num. Atoms :
104,937,852
Calculated Property Types :
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%)
Methods :
DFT-ωB97X+D3
Software :
ENTOS QCORE 0.8.17
Publication Link :
https://doi.org/10.1063/5.0061990
Data Source Link :
https://doi.org/10.6084/m9.figshare.14883867.v2
Spec File :
colabfitspec.json
Configuration Sets by Name :
Configuration Sets by ID :
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