ChemGraph-XANES is an LLM-based agentic framework that automates FDMNES XANES simulation workflows via schema-constrained tool execution and documentation-grounded parameter selection.
Com- mentary: The materials project: A materials genome approach to accelerating materials inno- vation.APL materials, 1(1), 2013
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ChemGraph-XANES: An Agentic Framework for XANES Simulation and Curation
ChemGraph-XANES is an LLM-based agentic framework that automates FDMNES XANES simulation workflows via schema-constrained tool execution and documentation-grounded parameter selection.