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README.md

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----
-configs:
-- config_name: default
-  data_files: "main/*.parquet"
-license: gpl-3.0
-tags:
-- molecular dynamics
-- mlip
-- interatomic potential
-pretty_name: SIMPLE NN SiO2
----
-# Dataset  
-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.  
-<br>Additional details stored in dataset columns prepended with "dataset_".  
-### 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  
-10000  
-### Number of atoms  
-600000  
-### Elements included  
-O, Si  
-### Properties included  
-energy, atomic forces, cauchy stress  
-### Cite this dataset
-Lee, K., Yoo, D., Jeong, W., and Han, S. _SIMPLE NN SiO2_. ColabFit, 2023. https://doi.org/10.60732/9903bf08