materials-science

Turn any AI agent into an AI Scientist. The #1 Agent Skills library for science, used by 190,000+ scientists worldwide. 165 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.

Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology

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

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.

Official implementation of MatterGen -- a generative model for inorganic materials design across the periodic table that can be fine-tuned to steer the generation towards a wide range of property constraints.

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

FiPy is a Finite Volume PDE solver written in Python

Data mining for materials science

MatterSim: A deep learning atomistic model across elements, temperatures and pressures.

Multidimensional data analysis

Graph deep learning library for materials

Graph Networks as a Universal Machine Learning Framework for Molecules and Crystals

Density-functional toolkit

Curated list of known efforts in materials informatics, i.e. in modern materials science

Allegro is a code for building highly scalable E(3)-equivariant interatomic potentials

Beginner LAMMPS tutorials in Jupyter notebooks — lattice energy, tension and compression, grain boundaries, fracture, and polymer chains

DScribe is a python package for creating machine learning descriptors for atomistic systems.

Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc.

A list of databases, datasets and books/handbooks where you can find materials properties for machine learning applications.

CALPHAD tools for designing thermodynamic models, calculating phase diagrams and investigating phase equilibria.