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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
286 commits to main branch, last one 2 days ago
Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov
Created
2023-02-24
403 commits to main branch, last one 2 days ago
quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.
Created
2021-12-18
2,656 commits to main branch, last one 21 hours ago
doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defect simulation workflow in an efficient, reproducible, user-frien...
Created
2020-05-19
1,626 commits to main branch, last one 9 days ago
A Virtual Machine for computational materials science
Created
2017-10-09
373 commits to main branch, last one 3 months ago
A collection of interactive notebooks to explain concepts of quantum mechanics and related topics
Created
2020-04-27
816 commits to master branch, last one 12 days ago
Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemistry
Created
2021-03-01
1,558 commits to main branch, last one 3 days ago
Cellular automata code for alloy nucleation and solidification written with Kokkos
Created
2021-06-04
650 commits to master branch, last one a day ago
Band structure unfolding made easy!
Created
2022-02-20
232 commits to main branch, last one 7 days ago