"atomistic-simulations" Awesome Lists
awesome-python-chemistry
A curated list of Python packages related to chemistry
atomistic-simulations chemistry computational-chemistry molecular-dynamics python-chemistry quantum-chemistry simulation
1,443 stars
233 forks
152 projects
Last updated: 30 Sep 2026
awesome-materials-informatics
Curated list of known efforts in materials informatics, i.e. in modern materials science
ab-initio atomistic-simulations awesome awesome-list chemistry computational-materials computational-materials-engineering crystal-structure crystallography data-science
531 stars
119 forks
133 projects
Last updated: 28 Sep 2026