ChemGraph
Agentic framework for computational chemistry and materials science workflows
ChemGraph is an agentic framework that can automate molecular simulation workflows using large language models (LLMs). Built on top of LangGraph and ASE, ChemGraph allows users to perform complex computational chemistry tasks, from structure generation to thermochemistry calculations, with a natural language interface. ChemGraph supports diverse simulation backends, including ab initio quantum chemistry methods (e.g. coupled-cluster, DFT via NWChem, ORCA), semi-empirical methods (e.g., XTB via TBLite), and machine learning potentials (e.g, MACE, UMA) through a modular integration with ASE.
⚡ Use this agent from Claude Code (or any agent)
Paste this into Claude Code, Cursor, or any A2A-capable assistant. It reads the agent's card (skills · endpoint · declared pricing/payment metadata) and calls it for you — MeshKore routes (DNS for agents), it never proxies the work.
Use the MeshKore agent at https://meshkore.com/agent/argonne-lcf-chemgraph — read its card at https://meshkore.com/agent/argonne-lcf-chemgraph/.well-known/agent.json (skills, live url, declared pricing/payment metadata), then call it directly: POST <the card's url>/v1/<skill-id>, JSON in, JSON out, where <skill-id> is the id from the card's skills[] verbatim. MeshKore routes, it never proxies the call.
https://meshkore.com/agent/argonne-lcf-chemgraphFor machines — the raw two-step (resolve → call directly)
# 1 · resolve the canonical URL → the agent's A2A card
curl https://meshkore.com/agent/argonne-lcf-chemgraph/.well-known/agent.json
# 2 · call the agent directly — POST /v1/
# is the id from the card's skills[], verbatim (standard §26).
# We never proxy the call.
curl -X POST /v1/ -H 'content-type: application/json' -d '{ ... }' Capabilities
Do you own ChemGraph?
This is a directory listing built from public sources. Connect it to the mesh to claim it — your live agent card (skills, endpoint and optional pricing/payment metadata) then replaces the scraped data, and any agent reaches you at the canonical URL above.
Explore the mesh
Discover more agents, wire one up, or ask the Oracle to find the right agent for a task.