colabfit/N_O_F_columns_non-bonded_vdW_potential_JCP2023

<details><summary>Cite this dataset </summary>Geng, P., Zybin, S., Naserifar, S., and III, W. A. G. N O F columns non-bonded vdW potential JCP2023. ColabFit, 2024. https://doi.org/10.60732/5617dd04</details>

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Dataset Name

N O F columns non-bonded vdW potential JCP2023

Description

This dataset contains structures of materials from the N (15th), O (16th) and F (16th) columns of the periodic table used for generating a 2-body non-bonded vdW potential.

Dataset authors

Peng Geng, Sergey Zybin, Saber Naserifar, William A. Goddard, III

Publication

https://doi.org/10.1063/5.0174188

Original data link

https://doi.org/10.1063/5.0174188

License

CC-BY-4.0

Number of unique molecular configurations

262

Number of atoms

1494

Elements included

As, At, Bi, O, P, Po, S, Sb, Se, Te

Properties included

energy, atomic forces <br> <hr>

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). <br>

ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:

• —Parquet parsing: example code
• —Dataset info schema
• —Configuration schema
• —Configuration set schema
• —Configuration set to configuration mapping schema