Electronegativity equilibration model for atomic partial charges
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Updated
Jul 29, 2026 - Fortran
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charge-model
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ConfRank+: Extending Conformer Ranking to Charged Molecules
machine-learning pytorch computational-chemistry chemoinformatics crest organic-chemistry censo ase conformer-scoring atomistic-machine-learning graph-neural-network torchscript energy-prediction atomistic-modelling conformer-search pairwise-training charge-model
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Updated
Jun 6, 2025 - Python
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