ChemGraph-XANES: An Agentic Framework for XANES Simulation and Analysis
For researchers in computational spectroscopy, it reduces workflow complexity, but the approach is incremental (applying LLM agents to automate existing simulation pipelines).
ChemGraph-XANES automates XANES simulation and analysis, unifying natural-language task specification, structure acquisition, and parallel execution. It enables scalable database generation for downstream ML applications.
Computational X-ray absorption near-edge structure (XANES) is widely used to probe local coordination environments, oxidation states, and electronic structure in chemically complex systems. However, the use of computational XANES at scale is constrained more by workflow complexity than by the underlying simulation method itself. To address this challenge, we present ChemGraph-XANES, an agentic framework for automated XANES simulation and analysis that unifies natural-language task specification, structure acquisition, FDMNES input generation, task-parallel execution, spectral normalization, and provenance-aware data curation. Built on ASE, FDMNES, Parsl, and a LangGraph/LangChain-based tool interface, the framework exposes XANES workflow operations as typed Python tools that can be orchestrated by large language model (LLM) agents. In multi-agent mode, a retrieval-augmented expert agent consults the FDMNES manual to ground parameter selection, while executor agents translate user requests into structured tool calls. We demonstrate documentation-grounded parameter retrieval and show that the same workflow supports both explicit structure-file inputs and chemistry-level natural-language requests. Because independent XANES calculations are naturally task-parallel, the framework is well suited for high-throughput deployment on high-performance computing (HPC) systems, enabling scalable XANES database generation for downstream analysis and machine-learning applications. ChemGraph-XANES thus provides a reproducible and extensible workflow layer for physics-based XANES simulation, spectral curation, and agent-compatible computational spectroscopy.