K-Dense-AI / scientific-agent-skills

Turn any AI agent into an AI Scientist. The #1 Agent Skills library for science, used by 250,000+ scientists worldwide. 177 ready-to-use validated skills plus 100+ scientific databases covering biology, chemistry, medicine, and drug discovery. Compatible with Cursor, Claude Code, Codex, Pi, Antigravity, and the open Agent Skills standard.

deepmodeling / deepmd-kit

A deep learning package for many-body potential energy representation and molecular dynamics

materialsproject / pymatgen

Python Materials Genomics (pymatgen) is a robust materials analysis code that defines classes for structures and molecules with support for many electronic structure codes. It powers the Materials Project.

mir-group / nequip

NequIP is a code for building E(3)-equivariant interatomic potentials

JuDFTteam / best-of-atomistic-machine-learning

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

usnistgov / fipy

FiPy is a Finite Volume PDE solver written in Python

hackingmaterials / matminer

Data mining for materials science

hyperspy / hyperspy

Multidimensional data analysis

materialyzeai / matgl

Graph deep learning library for materials

JuliaMolSim / DFTK.jl

Density-functional toolkit