Datasets:

colabfit
/

SIMPLE_NN_SiO2

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

Cite this dataset
Lee, K., Yoo, D., Jeong, W., and Han, S. SIMPLE NN SiO2. ColabFit, 2023. https://doi.org/10.60732/9903bf08

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

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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

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).

Cite this dataset Lee, K., Yoo, D., Jeong, W., and Han, S. SIMPLE NN SiO2. ColabFit, 2023. https://doi.org/10.60732/9903bf08