Electronegativity equilibration model for atomic partial charges
-
Updated
Sep 18, 2025 - Fortran
#
charge-model
Here are 2 public repositories matching this topic...
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
-
Updated
Jun 6, 2025 - Python
Improve this page
Add a description, image, and links to the charge-model topic page so that developers can more easily learn about it.
Add this topic to your repo
To associate your repository with the charge-model topic, visit your repo's landing page and select "manage topics."