Jan Janssen with an international team of researchers won the 2024 Large Language Model (LLM) Hackathon for Applications in Materials Science and Chemistry. They developed a LLM interface for pyiron called LangSim. It leverage the langchain to convert pyiron workflows to LLM agents and make them accessible through the LLM. In this way the users can chat with the LLM and the LLM can execute simulation in the background to answer the users requests. A short demonstration of LangSim is available as video:

Update: The summary of the LLM hackathon is now available on the ArXiV. In addition, the source code of the LangSim project is available on Github.