An End-to-End Differentiable Forward Model for High-Energy Diffraction Microscopy

Abstract

High-Energy Diffraction Microscopy (HEDM) recovers crystallographic orientation, strain, and grain position from rotating-crystal X-ray diffraction patterns. Existing forward models in far-field (FF), near-field (NF), and point-focused (pf) HEDM are not differentiable, which forecloses gradient-based joint parameter refinement, physics-informed regularisation, and Bayesian uncertainty quantification. We present the first end-to-end differentiable HEDM forward model covering all three geometries, implemented in PyTorch with pixel-exact agreement against the established MIDAS reference simulators (162/162 FF, 2304/2304 NF including a non-zero detector-tilt sweep, and 1088/1096 pf-HEDM spots matched). Three demonstrations validate the framework: joint orientation-strain-position recovery in NF-HEDM at ~6 nm precision; round-trip refinement on a real 214-grain alpha-Ti FF-HEDM dataset reaching 100% grain recovery from a 1.5 degree initial perturbation with residuals matching the production fit to 0.3%; and joint refinement of all per-detector geometry parameters and per-grain state on a synthetic four-panel FF-HEDM setup, recovering panel rotations about the beam axis to ~10 mu-rad and a global rotation-axis wedge to ~26 mu-rad. The framework is released as the open-source midas-diffract package (pip install midas-diffract).