colabfit/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/DSw2ngtxl0ep5d0

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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
• —Dataset info schema
• —Configuration schema
• —Configuration set schema
• —Configuration set to configuration mapping schema