---
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-3.0
tags:
- molecular dynamics
- mlip
- interatomic potential
pretty_name: Si PRX GAP
---
### <details><summary>Cite this dataset </summary>Bartók, A. P., Kermode, J., Bernstein, N., and Csányi, G. _Si PRX GAP_. ColabFit, 2023. https://doi.org/10.60732/8e9bc5b0</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_u9wd92plbetq_0  
#### Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.  
https://materials.colabfit.org
<br><hr>  
# Dataset  Name  
Si PRX GAP  
### Description  
The original DFT training data for the general-purpose silicon interatomic potential described in the associated publication. The kinds of configuration that we include are chosen using intuition and past experience to guide what needs to be included to obtain good coverage pertaining to a range of properties.  
### Dataset authors  
Albert P. Bartók, James Kermode, Noam Bernstein, Gábor Csányi  
### Publication  
https://doi.org/10.1103/PhysRevX.8.041048  
### Original data link  
https://doi.org/10.17863/CAM.65004  
### License  
GPL-3.0  
### Number of unique molecular configurations  
2231  
### Number of atoms  
162365  
### Elements included  
Si  
### Properties included  
energy, 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)