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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.
SpectroChemPy is a framework for processing, analyzing and modeling spectroscopic data for chemistry with Python
Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.
Parsers and algorithms for computational chemistry logfiles
Library for reading and writing chemistry files
Cando chemistry language
A distributed compute and database platform for quantum chemistry.
A repository for quantum chemistry basis sets
PennyLane is an open-source quantum software platform for quantum computing, quantum machine learning, and quantum chemistry. Create meaningful quantum algorithms, from inspiration to implementation.
Periodic table, physical constants, and molecule parsing for quantum chemistry.
FAIR Chemistry's library of machine learning methods for chemistry
一个基于中国普通高中教科书的化学笔记项目🧪A chemistry note project based on Chinese high school textbooks
Agentic framework for computational chemistry and materials science workflows
ALCHEMI Toolkit-Ops is a collection of optimized batch kernels to accelerate computational chemistry and material science workflows.
ALCHEMI Toolkit is a developer toolkit for accelerating training and inference for AI in chemistry and material science.