chemgraph-agent-guide

You can automate molecular simulations using LangGraph and ASE backends that interpret natural language prompts for end-to-end workflow orchestration, including structure generation, geometry optimization, and thermochemistry calculations.

ChemGraph supports orchestration across multiple calculators including xtb, MACE, NWChem, ORCA, and UMA. This allows you to select specific backends to support diverse accuracy and speed requirements for your computational chemistry tasks.

Yes, automated chemistry workflows require Python 3.10 or higher. The system enforces this Python version requirement alongside backend availability to ensure reliable automation and robust input validation with clear error handling.

You can perform vibrational analysis and thermochemistry by instantiating a ChemGraphAgent and running a workflow via ASE backends. This approach allows direct manipulation of atoms and models for seamless execution of these specific computational chemistry simulations.

Limitations include strict dependency on Python 3.10+ and the availability of specified backend calculators. The workflow enforces these prerequisites to maintain reliable automation, meaning environments lacking these specific computational chemistry tools cannot execute the simulations.