XRD-GD

This repository contains a study on X-ray diffraction (XRD) pattern-based structure refinement using the Snap module from the Crystalyze Repository.

Paper

This code accompanies the paper: "The Loss Landscape of Powder X-Ray Diffraction-Based Structure Optimization Is Too Rough for Gradient Descent" (arXiv:2512.04036)

Figure: The loss landscape for XRD pattern matching reveals a challenging optimization problem. Different local minima produce similar XRD patterns despite different lattice parameters, illustrating why gradient-based optimization struggles.

Structure

The main components include:

• snap/: Structure snapping and refinement code
• data_utils/: Data processing utilities
• evals/: Evaluation scripts