DOI: 10.1039/d6ra06166d ISSN: 2046-2069
ChemGraph-XANES: an agentic framework for XANES simulation and curation
Vitor F. Grizzi, Thang Duc Pham, Luke N. Pretzie, Jiayi Xu, Murat Keceli, Cong LiuChemGraph-XANES, a LLM-based agentic framework that combines documentation-grounded parameter retrieval, schema-constrained tool execution, deterministic FDMNES input generation, Parsl-backed execution, and provenance-aware data curation.