{"repo":"argonne-lcf/ChemGraph","free":true,"listed":false,"github":"https://github.com/argonne-lcf/ChemGraph","clone":"git clone https://github.com/argonne-lcf/ChemGraph.git","description":"Agentic framework for computational chemistry and materials science workflows","language":"Python","stars":146,"topics":["ai","chemistry","materials-science","quantum","workflow","agents"],"license":"Apache-2.0","category":"ai-agents","readme_excerpt":"ChemGraph ChemGraph is an agent framework for computational chemistry and materials science. It connects natural-language requests to molecular construction, simulation, analysis, and reporting tools built with LangGraph, ASE, RDKit, and the Model Context Protocol (MCP). Use ChemGraph from the command line, Python, a Streamlit web interface, or as an MCP server. Local workflows can use ASE calculators such as EMT and MACE; optional integrations add TBLite, UMA, docking, XANES, retrieval-augmented generation, and distributed execution on systems such as ALCF Polaris and Aurora. ChemGraph can launch calculations and write files. Review generated inputs, calculator settings, convergence, units, and scientific conclusions before relying on a result. Quickstart ChemGraph requires Python 3.11 or newer. A virtual environment keeps its scientific dependencies separate from other projects. Prefer uv? Use it to create the same environment and install ChemGraph: Choose one model provider and set only the credential it needs. The default model is gpt-4o-mini . Provider Setup Example model --- --- --- OpenAI export OPENAI API KEY=\"...\" gpt-4o-mini Anthropic export ANTHROPIC API KEY=\"...\" claude-3-5-haiku-20241022 Google export GEMINI API KEY=\"...\" gemini-2.5-flash Groq export GROQ API KEY=\"...\" groq: Argo (Argonne) export ARGO USER=\" \" argo:gpt-4o ALCF inference endpoints export ALCF ACCESS TOKEN=\"...\" Use chemgraph models Ollama Start Ollama locally; no API key llama3.2 See Models and au","default_branch":null,"files":null,"tree":[],"storefront":"/r/argonne-lcf","claimed":false,"request_supported":{"post":"https://gitbuyer.com/r/argonne-lcf/ChemGraph/request-supported","requests":0},"note":"indexed from public GitHub; nothing is for sale on this page. Clone it from GitHub. Paid listings live at /search."}