📑 arXiv 2d ago
ChemGraph-XANES: An Agentic Framework for XANES Simulation and Analysis
ChemGraph-XANES automates X-ray absorption near-edge structure simulation workflows using a LangGraph/LangChain-based agentic framework that handles natural-language task specification, structure acquisition, FDMNES execution, and provenance-aware data curation. Built on ASE, FDMNES, and Parsl, it addresses workflow complexity constraints that limit computational XANES deployment at scale.