CPU-only perimeter sanity filter for AI-predicted quantum-chemical properties (dipole, HOMO/LUMO, gap). Agnostic of the source model; flags violations of Koopmans theorem, molecular point-group symmetry, topology and physical ranges. Heuristic linter, not a DFT calculator.
machine-learning cheminformatics agpl quantum-chemistry sanity-check property-prediction hallucination-detection molecular-validation
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Updated
Aug 11, 2026 - Python