Chat with a real chemistry agent
Ask a plain-language question about a small molecule. A real ChemGraph agent (Argonne's agentic computational-chemistry framework, LangGraph + ASE) picks its own tools, runs a real simulation, draws the 3D structure, and audits the result against a workflow guard — a working example of the loop engineering I build.
Ask about a small molecule's properties. Energy and dipole run live (~15–25s). Vibrations / IR spectra and thermochemistry are heavier, so they're served from real precomputed agent runs.
Try:
Tools & backends built in:molecule resolver (PubChem)structure generationASE run engineTBLite · GFN2-xTBEMTvibrations / IRthermochemistry
Energy & dipole run live on every ask; IR spectra and thermochemistry need a Hessian (~1–3 min), so they're served from real precomputed agent runs (flagged cached). Scoped to small molecules to stay reliable. Framework: ChemGraph — Argonne LCF · my reliability hardening & field note: field note.