Dara: Automated Multiple-Hypothesis Phase Identification and Refinement from Powder X‑ray Diffraction.

ABSTRACT: Powder X-ray diffraction (XRD) is a foundational technique for characterizing crystalline materials. However, the reliable interpretation of XRD patterns, particularly in multiphase systems, remains a manual and expertise-demanding task. As a characterization method that only provides structural information, multiple reference phases can often be fit to a single pattern, leading to potential misinterpretation when alternative solutions are overlooked. To ease humans' efforts and address the challenge, we introduce Dara (data-driven automated Rietveld analysis), a framework designed to automate the robust identification and refinement of multiple phases from powder XRD data. Dara performs an exhaustive tree search over all plausible phase combinations within a given chemical space and valid

SUBMITTER: Fei Y 

PROVIDER: S-EPMC12895389 | biostudies-literature | 2026 Feb

REPOSITORIES: biostudies-literature