Dataset · Hugging Face

LeMaterial/LeMat-Rho

Name: LeMat-Rho
Creator: LeMaterial
License: cc-by-4.0
Keywords: license:cc-by-4.0, size_categories:100K<n<1M, format:parquet, format:optimized-parquet, modality:tabular, modality:text, library:datasets, library:dask, library:polars, library:mlcroissant, region:us, materials-science, dft, charge-density, r2scan

LeMat-Rho LeMat-Rho is a dataset of ~69,000 inorganic crystal structures computed with the r2SCAN meta-GGA functional in VASP, featuring charge densities, Bader charges, forces, stresses, and energies. It is part of the LeMaterial ecosystem. Dataset Summary Property Value Materials 69,117 Functional r2SCAN Sources AFLOW (agm), OQMD (oqmd-), Materials Project (mp-) Bader charge coverage 86.2% (59,613 materials) Charge density grid 15×15×15 (lossy… See the full description on the dataset page: https://huggingface.co/datasets/LeMaterial/LeMat-Rho.

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Author / organization	LeMaterial
License (as declared)	cc-by-4.0
Downloads	758 (as reported by Hugging Face)
Likes	3
Created	30 June 2025
Last updated at source	10 June 2026

materials-sciencedftcharge-densityr2scanbadercrystal-structure

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