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argonne-lcfargonne-lcfOfficial·1 Agent Skills Included

ChemGraph

Natural-language molecular simulation, analysis, and chemistry reporting

Runs molecular simulations, geometry optimizations, vibrational analysis, and docking from plain-English chemistry questions. Eliminates manual scripting of ASE, RDKit, and quantum chemistry calculators for routine computational chemistry work. Generates structures, spectra, and interactive HTML reports automatically, with optional HPC execution on supercomputers.
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npx skills add argonne-lcf/ChemGraph --all -g -y
Available:

Gives your AI coding agent the project layout, setup commands, testing rules, and coding conventions needed to safely develop and extend ChemGraph's chemistry tools and workflows.

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argonne-lcfargonne-lcf

chemgraph

Automate molecular simulation workflows with LangGraph, ASE, RDKit, and MCP servers.

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Frequently Asked Questions

FAQPage Schema
How to install ChemGraph?▼

Run `npx skills add argonne-lcf/ChemGraph --all -g -y` in your terminal to install all skills in this suite globally.

What can ChemGraph do for chemistry research?▼

It turns plain-English requests into molecular simulations, including structure building, geometry optimization, vibrational frequencies, IR spectra, docking, and XANES analysis.

Which calculators does ChemGraph support?▼

It works with EMT and MACE out of the box, plus optional integrations for TBLite, UMA, NWChem, ORCA, and AutoDock Vina.

Can ChemGraph run on supercomputers?▼

Yes. Optional Parsl and Globus Compute integrations let it run large ensemble simulations on HPC systems like ALCF Polaris and Aurora.

Do I need coding experience to use ChemGraph?▼

No. You can run queries from the command line or a Streamlit web interface using plain English, while the agent handles the underlying simulation setup.

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