methods
WPEM
What it does
WPEM connects probabilistic modeling with Bragg’s law to refine diffraction patterns under physical constraints, including overlapping peaks and mixed phases.
Approach & capabilities
Models full diffraction profiles as probabilistic mixtures.
Integrates Bragg’s law into an expectation–maximization workflow.
Connects phase hypotheses with physically constrained structure refinement, including overlapping peaks.
Read more
We present WPEM, a physics-constrained workflow for X-ray diffraction (XRD) analysis that integrates Bragg’s law into a batch expectation–maximization framework. WPEM models full diffraction profiles as probabilistic mixtures, iteratively inferring component-resolved intensities while ensuring Bragg-consistent peak positions, producing stable, physically valid representations even under severe overlap or mixed phases. It outperforms standard packages on reference patterns and generalizes to complex experimental scenarios, including multiphase thin films, disordered oxides, semicrystalline polymers, operando cathodes, and historical samples. WPEM bridges AI-generated phase hypotheses with diffraction-ready structure refinement.