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🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
ai4science
awesome-list
best-of-list
drug-discovery
condensed-matter
surrogate-models
quantum-chemistry
molecular-dynamics
materials-discovery
electronic-structure
scientific-computing
materials-informatics
interatomic-potentials
computational-chemistry
density-functional-theory
atomistic-machine-learning
scientific-machine-learning
computational-materials-science
Created
2023-06-09
416 commits to main branch, last one 2 days ago
A machine learning environment for atomic-scale modeling in surface science and catalysis.
Created
2018-04-20
1,960 commits to master branch, last one 2 years ago
python library for atomistic machine learning
Created
2021-11-17
172 commits to development branch, last one 29 days ago
Code for automated fitting of machine learned interatomic potentials.
Created
2023-07-26
1,881 commits to main branch, last one 14 days ago