JuDFTteam / best-of-atomistic-machine-learning

git clone https://github.com/JuDFTteam/best-of-atomistic-machine-learning.git

🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.

+1

stars, 24h · #17,888

+~4

stars, 7 days · #23,440

+~15

stars, 30 days · #27,369

731

★ total · +1% this week

72

forks · 52 open issues

Star history (as recorded here)

2026-10-20 · 729 ★ 2026-10-24 · 731 ★

LicenseCC-BY-SA-4.0

Created2023-06-09 (3y ago)

Last push1d ago

OwnerOrganization

GitHub topics

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

Links

GitHub: github.com/JuDFTteam/best-of-atomistic-machine-learning
Homepage: https://go.fzj.de/baml
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README

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