colabfit/CrCoNi_Cao_2022

<details><summary>Cite this dataset </summary>Cao, Y., Sheriff, K., and Freitas, R. CrCoNi Cao 2022. ColabFit, 2024. https://doi.org/10.60732/76208b62</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/DSz2mkok0egrm80

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Dataset Name

CrCoNi Cao 2022

Description

Training dataset that captures chemical short-range order in equiatomic CrCoNi medium-entropy alloy published with our work Quantifying chemical short-range order in metallic alloys (description provided by authors)

Dataset authors

Yifan Cao, Killian Sheriff, Rodrigo Freitas

Publication

https://doi.org/10.1073/pnas.2322962121

Original data link

https://github.com/yifan-henry-cao/MachineLearningPotential/blob/main/Trainingdatasets/TrainingCao_20220823.cfg

License

MIT

Number of unique molecular configurations

1257

Number of atoms

108684

Elements included

Co, Cr, Ni

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