ChemGraph-XANES is an LLM-based agentic framework that automates FDMNES XANES simulation workflows via schema-constrained tool execution and documentation-grounded parameter selection.
Rational design of heterogeneous single-site catalysts via surface organometallic chemistry.Coordination Chemistry Reviews, 566:218186, 2026
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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.