---
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: Ta Linear JCP2014
---
### <details><summary>Cite this dataset </summary>Thompson, A. P., Swiler, L. P., Trott, C. R., Foiles, S. M., and Tucker, G. J. _Ta Linear JCP2014_. ColabFit, 2023. https://doi.org/10.60732/da9afef7</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_rgtu2lkgv5rq_0  
#### Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.  
https://materials.colabfit.org
<br><hr>  
# Dataset  Name  
Ta Linear JCP2014  
### Description  
This data set was originally used to generate a linear SNAP potential for solid and liquid tantalum as published in Thompson, A.P. et. al, J. Comp. Phys. 285 (2015) 316-330.  
### Dataset authors  
Aidan P. Thompson, Laura P. Swiler, Christian R. Trott, Stephen M. Foiles, Garritt J. Tucker  
### Publication  
https://doi.org/10.1016/j.jcp.2014.12.018  
### Original data link  
https://github.com/FitSNAP/FitSNAP/tree/master/examples/Ta_Linear_JCP2014  
### License  
GPL-2.0-only  
### Number of unique molecular configurations  
363  
### Number of atoms  
4224  
### Elements included  
Ta  
### 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)