Updated 6 months ago
best-of-atomistic-machine-learning
🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
ai4science
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
quantum-chemistry
scientific-computing
scientific-machine-learning
surrogate-models
Updated 5 months ago
https://github.com/suncat-center/catlearn
A machine learning environment for atomic-scale modeling in surface science and catalysis.