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

pip install chemgraph

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

Core Capabilities

Natural Language Chemistry