Dataset

OrbNet_Denali


Download Original Data Files 2.6 GB
Download Dataset Parquet Files 3.3 GB

Species content of dataset



Name :
OrbNet_Denali
Extended ID :
OrbNet_Denali__Christensen-Sirumalla-Qiao-OConnor-Smith-Ding-Bygrave-Anandkumar-Welborn-Manby-III__DS_5obi9nxcgmof_0
ColabFit ID :
DS_5obi9nxcgmof_0
Files :
colabfitspec.json
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.
Num. Configurations :
2,337,230
Num. Atoms :
104,937,852
Downloads :
1
Calculated Property Types :
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%)
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
Configuration Sets by Name :
Configuration Sets by ID :
Report an issue with this dataset

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.