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chemgraph-agent-guide

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Automate molecular simulations with the ChemGraph agentic framework

skills/domains/chemistry/chemgraph-agent-guide/SKILL.md

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# ChemGraph Agent Guide

## Overview

ChemGraph is an agentic framework from Argonne National Lab that automates molecular simulation workflows using LLMs. Built on LangGraph and ASE (Atomic Simulation Environment), it enables natural language control of computational chemistry tasks — structure generation, geometry optimization, thermochemistry, and more. Supports DFT (NWChem, ORCA), semi-empirical (xTB), and ML potentials (MACE).

## Installation

```bash
pip install chemgraph

# Or via Docker
docker pull ghcr.io/argonne-lcf/chemgraph:latest
```