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JuDFTteam
best-of-atomistic-machine-learning JuDFTteam
19
268
cc-by-sa-4.0
4
🏆 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
286 commits to main branch, last one 2 days ago
SUNCAT-Center
CatLearn SUNCAT-Center
61
98
gpl-3.0
19
A machine learning environment for atomic-scale modeling in surface science and catalysis.
python catalyst catalysis nanotechnology machine-learning materials-science materials-informatics computational-chemistry atomistic-machine-learning
Created 2018-04-20
1,960 commits to master branch, last one about a year ago
lanl
hippynn lanl
22
59
other
9
python library for atomistic machine learning
library atomistic-models machine-learning graph-neural-networks interatomic-potentials atomistic-machine-learning physics-informed-neural-networks
Created 2021-11-17
138 commits to development branch, last one 5 days ago