ChemGraph-XANES: An Agentic Framework for XANES Simulation and Analysis

TL;DR

ChemGraph-XANES is an agentic framework that automates and scales XANES simulations and analysis using LLMs, enabling high-throughput, reproducible, and flexible computational spectroscopy workflows.

Contribution

It introduces a unified, agent-based workflow platform for XANES simulation that integrates natural language task specification, automation, and HPC scalability.

Findings

Supports both structure-file and natural-language inputs.

Enables high-throughput XANES database generation.

Demonstrates effective LLM-guided parameter retrieval.

Abstract

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.