atomistic-machine-learning

There are 1 repository under atomistic-machine-learning topic.

JuDFTteam / best-of-atomistic-machine-learning
🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
atomistic-machine-learning awesome-list best-of-list computational-chemistry computational-materials-science condensed-matter density-functional-theory drug-discovery electronic-structure interatomic-potentials materials-discovery materials-informatics molecular-dynamics scientific-computing surrogate-models scientific-machine-learning quantum-chemistry ai4science
251
SUNCAT-Center / CatLearn
A machine learning environment for atomic-scale modeling in surface science and catalysis.
machine-learning materials-science computational-chemistry catalyst materials-informatics python catalysis atomistic-machine-learning nanotechnology
Language:Python 96
lanl / hippynn
python library for atomistic machine learning
atomistic-models interatomic-potentials machine-learning physics-informed-neural-networks graph-neural-networks library atomistic-machine-learning
Language:Python 58