Datasets:

colabfit
/

InP_JPCA2020

configs:
  - config_name: default
    data_files: co/*.parquet
  - config_name: info
    data_files: ds.parquet
  - config_name: configuration_sets
    data_files: cs/*.parquet
  - config_name: config_set_mapping
    data_files: cs_co_map/*.parquet
license: gpl-2.0
tags:
  - molecular dynamics
  - mlip
  - interatomic potential
pretty_name: InP JPCA2020

Cite this dataset
Cusentino, M. A., Wood, M. A., and Thompson, A. P. InP JPCA2020. ColabFit, 2023. https://doi.org/10.60732/50cc0906

This 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_03ph25s4yepy_0

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Dataset Name

InP JPCA2020

Description

This data set was used to generate a multi-element linear SNAP potential for InP, as published in Cusentino, M. A. et. al, J. Chem. Phys. (2020). Intended to produce an interatomic potential for indium phosphide capable of capturing high-energy defects that result from radiation damage cascades.

Dataset authors

Mary Alice Cusentino, Mitchell A. Wood, Aidan P. Thompson

Publication

https://doi.org/10.1021/acs.jpca.0c02450

Original data link

https://github.com/FitSNAP/FitSNAP/tree/master/examples/InP_JPCA2020

License

GPL-2.0

Number of unique molecular configurations

1802

Number of atoms

106761

Elements included

In, P

Properties included

energy, atomic forces, cauchy stress

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 Cusentino, M. A., Wood, M. A., and Thompson, A. P. InP JPCA2020. ColabFit, 2023. https://doi.org/10.60732/50cc0906