Dataset · Hugging Face

muhammadhasyim/equiv_dens_ml

Name: equiv_dens_ml
Creator: muhammadhasyim
License: mit
Keywords: license:mit, region:us, chemistry, density-functional-theory, molecular-dynamics, equivariant-neural-networks

equiv_dens_ml datasets Training labels and geometries for the equiv_dens_ml equivariant density-prediction project (paper-era DenSNet models plus the JACS revision campaign: water clusters, malonaldehyde, QM7-X, and OMol25/CSH permutation work). What is here Path Content Approx. size *.npy (root) Paper-era labels: energies, orbital/DF basis tables, small-molecule (H2O, ethanethiol, resorcinol, thiophene n-mers, QM7-X) DF coefficients ~11 GB… See the full description on the dataset page: https://huggingface.co/datasets/muhammadhasyim/equiv_dens_ml.

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Author / organization	muhammadhasyim
License (as declared)	mit
Downloads	173 (as reported by Hugging Face)
Likes	0
Created	27 August 2026
Last updated at source	27 August 2026

chemistrydensity-functional-theorymolecular-dynamicsequivariant-neural-networks

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