---
configs:
- config_name: default
  data_files: "co/*.parquet"
- config_name: info
  data_files: "ds.parquet"
license: cc-by-4.0
tags:
- molecular dynamics
- mlip
- interatomic potential
pretty_name: Si-H-GAP validation
---
### <details><summary>Cite this dataset </summary>Unruh, D., Meidanshahi, R. V., Goodnick, S. M., Csányi, G., and Zimányi, G. T. _Si-H-GAP validation_. ColabFit, 2023. https://doi.org/10.60732/d2f86b68</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_vywqeohskg2j_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-H-GAP validation  
### Description  
A set of validation configurations of hydrogenated liquid and amorphous silicon from the datasets for Si-H-GAP. These configurations served to augment the reference set as a final benchmark for NEP model performance.  
### Dataset authors  
Davis Unruh, Reza Vatan Meidanshahi, Stephen M. Goodnick, Gábor Csányi, Gergely T. Zimányi  
### Publication  
https://doi.org/10.1103/PhysRevMaterials.6.065603  
### Original data link  
https://github.com/dgunruh/Si-H-GAP  
### License  
CC-BY-4.0  
### Number of unique molecular configurations  
150  
### Number of atoms  
23000  
### Elements included  
H, Si  
### Properties included  
energy  
<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)