Datasets:

colabfit
/

OrbNet_Denali

configs:
  - config_name: default
    data_files: co/*.parquet
  - config_name: info
    data_files: ds.parquet
license: cc-by-4.0
tags:
  - molecular dynamics
  - mlip
  - interatomic potential
pretty_name: OrbNet Denali

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

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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. If cs/ 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).

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