AI and the World's Hard Problems · Chemistry & materials · arXiv · 2026-10-19
topas-editor and TOPilot: tools for AI-driven analysis of diffraction and total scattering data
This paper presents topas-editor, a VS Code extension for writing TOPAS input files, and TOPilot, a set of Python routines and reference documents for AI-driven automated analysis in TOPAS. TOPilot was demonstrated on examples including Rietveld refinement, batch analysis of multiple data sets, a pipeline from indexing to refinement, and phase identification. It was developed and tested with Claude models and can be configured for other models, and both tools are freely available.