#materials-science

Torch-native, batchable, atomistic simulations.

Multidimensional data analysis

quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.

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.

JSON schemas and examples representing structural data, characteristic properties, modeling workflows and related data about materials standardizing the diverse landscape of information

Library for Crystal Symmetry in Rust

Interactive browser visualizations for materials science: crystal structures/molecules, trajectories, convex hulls, phase diagrams, Fermi surfaces, bands+DOS, Brillouin zones, etc.

Materials Design library. A JavaScript/TypeScript and Python library allowing for the creation and manipulation of material structures from atoms up.