---
configs:
- config_name: default
  data_files: "co/*.parquet"
- config_name: info
  data_files: "ds.parquet"
license: gpl-3.0
tags:
- molecular dynamics
- mlip
- interatomic potential
pretty_name: SIMPLE NN SiO2
---
### <details><summary>Cite this dataset </summary>Lee, K., Yoo, D., Jeong, W., and Han, S. _SIMPLE NN SiO2_. ColabFit, 2023. https://doi.org/10.60732/9903bf08</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_w2ngtxl0ep5d_0  
#### Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.  
https://materials.colabfit.org
<br><hr>  
# Dataset  Name  
SIMPLE NN SiO2  
### Description  
10,000 configurations of SiO2 used as an example for the SIMPLE-NN machine learning model. Dataset includes three types of crystals: quartz, cristobalite and tridymite; amorphous; and liquid phase SiO2. Structures with distortion from compression, monoaxial strain and shear strain were also included in the training set.  
### Dataset authors  
Kyuhyun Lee, Dongsun Yoo, Wonseok Jeong, Seungwu Han  
### Publication  
https://doi.org/10.1016/j.cpc.2019.04.014  
### Original data link  
https://doi.org/10.17632/pjv2yr7pvr.1  
### License  
GPL-3.0  
### Number of unique molecular configurations  
9997  
### Number of atoms  
599820  
### Elements included  
O, Si  
### Properties included  
energy, atomic forces  
<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)