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best-of-atomistic-machine-learning JuDFTteam

41

454

cc-by-sa-4.0

12

🏆 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

424 commits to main branch, last one 8 days ago

CatLearn SUNCAT-Center

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108

gpl-3.0

18

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 2 years ago

hippynn lanl

25

74

other

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python library for atomistic machine learning

library atomistic-models machine-learning graph-neural-networks interatomic-potentials atomistic-machine-learning

Created 2021-11-17

178 commits to development branch, last one 2 days ago

autoplex autoatml

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71

gpl-3.0

4

Code for automated fitting of machine learned interatomic potentials.

mlips ml-potentials atomistic-modelling atomistic-simulations high-throughput-computing atomistic-machine-learning machine-learned-interatomic-potentials

Created 2023-07-26

1,898 commits to main branch, last one 7 days ago

care LopezGroup-ICIQ

8

26

mit

1

Automated creation and manipulation of Chemical Reaction Networks (CRNs) in heterogeneous catalysis, allowing the evaluation of species and reaction properties with data-driven ML models and the netwo...

dft graph-neural-networks heterogeneous-catalysis atomistic-machine-learning chemical-reaction-networks

Created 2023-07-05

589 commits to main branch, last one 5 days ago