Projects in Awesome Lists tagged with atomistic-modelling
A curated list of projects in awesome lists tagged with atomistic-modelling .
https://github.com/autoatml/autoplex
Code for automated fitting of machine learned interatomic potentials.
atomistic-machine-learning atomistic-modelling atomistic-simulations high-throughput-computing machine-learned-interatomic-potentials ml-potentials mlips
Last synced: 05 Apr 2025
https://github.com/basf/autoadsorbate
Chemical intuition for surface science in a package.
atomistic-modelling atomistic-simulations conformer-generation dataset-generation smiles-strings surface-detection
Last synced: 03 Apr 2026
https://github.com/grimme-lab/confrankplus
ConfRank+: Extending Conformer Ranking to Charged Molecules
ase atomistic-machine-learning atomistic-modelling censo charge-model chemoinformatics computational-chemistry conformer-scoring conformer-search crest energy-prediction graph-neural-network machine-learning organic-chemistry pairwise-training pytorch torchscript
Last synced: 13 May 2026
