santi921/OMol-Descriptors-4M

OMol-Descriptors-4M Post-DFT interpretive descriptors (partial charges, bond orders, QTAIM topology, fuzzy and surface integrations, ORCA globals) for the 4M-structure wavefunction subset of OMol25. Built with the open generator pipeline by wrapping Multiwfn and ORCA post-analysis on geometries and wavefunctions inherited from the OMol25 release (wB97M-V / def2-TZVPD). Corpus size: 3,986,738 structures across 80+ elements and 34 verticals. License: CC-BY-4.0, inheriting OMol25… See the full description on the dataset page: https://huggingface.co/datasets/santi921/OMol-Descriptors-4M.

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