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---
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
---
### <details><summary>Cite this dataset </summary>Cusentino, M. A., Wood, M. A., and Thompson, A. P. _InP JPCA2020_. ColabFit, 2023. https://doi.org/10.60732/50cc0906</details>
#### 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
#### Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
<br><hr>
# 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
<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](https://materials.colabfit.org/docs/how_to_use_parquet)
- [Dataset info schema](https://materials.colabfit.org/docs/dataset_schema)
- [Configuration schema](https://materials.colabfit.org/docs/configuration_schema)
- [Configuration set schema](https://materials.colabfit.org/docs/configuration_set_schema)
- [Configuration set to configuration mapping schema](https://materials.colabfit.org/docs/cs_co_mapping_schema)
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