Oct 2026· Advances in Computational Methods for X-Ray Optics VII· pp. 25· 0 citations
TL;DR
MOSAIC is presented, a GPU-accelerated Python toolkit that simulates coherent x-ray scattering and transmission experiments from atomistic samples in any instrument configuration, end to end, allowing mesoscale sample simulations from near-field to far-field regimes.
Abstract
We present MOSAIC, a GPU-accelerated Python toolkit that simulates coherent x-ray scattering and transmission experiments from atomistic samples in any instrument configuration, end to end. The combination of atomic-coordinate input, wave-optics propagation, and configuration-agnostic geometry has not previously been available in one tool. Atomic coordinates are generated from a crystallographic information file or imported directly from molecular-dynamics output without intermediate projection onto a continuum mesh, and the scattered wavefield is propagated through an arbitrary sequence of optical elements to a detector placed anywhere in three-dimensional space. A binomial-series factorization of the path length keeps single-precision GPU arithmetic valid at arbitrary detector distance, allowing mesoscale sample simulations from near-field to far-field regimes. Applications include interpreting results from existing techniques such as x-ray topography and dark-field x-ray microscopy as well as the development of new coherent x-ray techniques.
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