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End of preview. Expand in Data Studio
Cite this dataset
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
Cite this dataset
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/b6043e2bThis dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
https://materials.colabfit.org/id/DS_5obi9nxcgmof_0
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Dataset Name
OrbNet Denali
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.
Dataset 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
Publication
https://doi.org/10.1063/5.0061990
Original data link
https://doi.org/10.6084/m9.figshare.14883867.v2
License
CC-BY-4.0
Number of unique molecular configurations
2337230
Number of atoms
104937852
Elements included
B, Br, C, Ca, Cl, F, H, I, K, Li, Mg, N, Na, O, P, S, Si
Properties included
energy
Usage
ds.parquet: Aggregated dataset information.co/directory: Configuration rows each include a structure, calculated properties, and metadata.cs/directory : Configuration sets are subsets of configurations grouped by some common characteristic. Ifcs/does not exist, no configurations sets have been defined for this dataset.cs_co_map/directory : The mapping of configurations to configuration sets (if defined).
ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
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