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LeMaterial/LeMat-Rho

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.

sourceHugging Facecc-by-4.0updated 3mo agoView on Hugging Face

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