materials-science

Turn any AI agent into an AI Scientist. The #1 Agent Skills library for science, used by 175,000+ scientists worldwide. 163 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

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.

LLM-powered agents for scientific research automation

Library for handling atomistic graph datasets focusing on transformer-based implementations, with utilities for training various models, experimenting with different pre-training tasks, and a suite of pre-trained models with huggingface integrations