EP-Flow: Disordered Crystal Structure Prediction without Site-Level Annotations

Excerpt

arXiv:2610.01315v1 Announce Type: new Abstract: Generative models have made rapid progress in ordered crystal structure prediction, yet many functional materials are intrinsically disordered, with substitutional mixing, vacancies, or interstitial species controlling their properties. Existing crystal generators either assume deterministic site occupations or require site-level disorder annotations, which are often unavailable when the chemical formula is the primary input. We formulate disordere