ChemGraph-XANES is an LLM-based agentic framework that automates FDMNES XANES simulation workflows via schema-constrained tool execution and documentation-grounded parameter selection.
Atomgpt: Atomistic generative pretrained transformer for forward and inverse materials design.The Journal of Physical Chemistry Letters, 15(27):6909–6917, 2024
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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.