ChemGraph-XANES is an LLM-based agentic framework that automates FDMNES XANES simulation workflows via schema-constrained tool execution and documentation-grounded parameter selection.
Machine-learned potentials for next-generation matter simulations.Nature Materials, 20(6):750–761, 2021
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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.