A probabilistic framework for crystal structure denoising, phase classification, and order parameters

ArXi:2512.11077v3 Announce Type: replace-cross Atomistic simulations generate large volumes of noisy structural data, yet extracting phase labels and continuous order parameters (OPs) in a robust and general manner remains challenging. Existing tools are often specialized to a limited set of prototypes and split thermal-noise removal, phase classification, and OP construction into separate steps. Here we present a unified probabilistic framework for analyzing noisy atomic configurations with respect to known crystal prototypes.