Acknowledgements

This material is based upon work supported by the U.S. Department of Energy, Office of Science, Office of Advanced Scientific Computing Research and Office of Basic Energy Sciences, under contract DE-AC02-06CH11357.

This research used resources of the Argonne Leadership Computing Facility, a DOE Office of Science User Facility supported under contract DE-AC02-06CH11357.

ChemGraph builds on open-source projects including LangGraph, LangChain, ASE, RDKit, MCP, and the scientific engines documented throughout this site. We thank their contributors and the ChemGraph community.