colabfit/MTPu_2023

<details><summary>Cite this dataset </summary>Zongo, K., Sun, H., Ouellet-Plamondon, C., and Beland, L. K. MTPu 2023. ColabFit, 2024. https://doi.org/10.60732/41115bd2</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/DS326i4urabisb0

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Dataset Name

MTPu 2023

Description

A comprehensive database generated using density functional theory simulations, encompassing a wide range of crystal structures, point defects, extended defects, and disordered structure.

Dataset authors

Karim Zongo, Hao Sun, Claudiane Ouellet-Plamondon, Laurent Karim Beland

Publication

https://doi.org/10.1038/s41524-024-01390-8

Original data link

https://gitlab.com/Kazongogit/MTPu

License

CC-BY-4.0

Number of unique molecular configurations

1061

Number of atoms

71594

Elements included

O, Si

Properties included

energy, atomic forces, cauchy stress <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