---
configs:
- config_name: default
  data_files: "co/*.parquet"
- config_name: info
  data_files: "ds.parquet"
license: gpl-2.0
tags:
- molecular dynamics
- mlip
- interatomic potential
pretty_name: FitSNAP Fe NPJ 2021
---
### <details><summary>Cite this dataset </summary>Nikolov, S., Wood, M. A., Cangi, A., Maillet, J., Marinica, M., Thompson, A. P., Desjarlais, M. P., and Tranchida, J. _FitSNAP Fe NPJ 2021_. ColabFit, 2023. https://doi.org/10.60732/fe28ef5e</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_ej5u0tuycoph_0  
#### Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.  
https://materials.colabfit.org
<br><hr>  
# Dataset  Name  
FitSNAP Fe NPJ 2021  
### Description  
About 2,500 configurations of alpha-Fe used in the training and testing of a ML model with the goal of building magneto-elastic machine-learning interatomic potentials for large-scale spin-lattice dynamics simulations.  
### Dataset authors  
Svetoslav Nikolov, Mitchell A. Wood, Attila Cangi, Jean-Bernard Maillet, Mihai-Cosmin Marinica, Aidan P. Thompson, Michael P. Desjarlais, Julien Tranchida  
### Publication  
https://doi.org/10.1038/s41524-021-00617-2  
### Original data link  
https://github.com/FitSNAP  
### License  
GPL-2.0-only  
### Number of unique molecular configurations  
2157  
### Number of atoms  
44480  
### Elements included  
Fe  
### 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)