XQueryer: an intelligent crystal structure identifier for powder X-ray diffraction.

ABSTRACT: Powder X-ray diffraction (PXRD) is a widely used technique for characterizing crystal structures. With the rise of artificial intelligence (AI) in science, the rapid expansion of AI laboratories and high-throughput characterization methods has created a growing demand for intelligent PXRD pattern analysis-that is, automated crystal structure identification in integrated AI-driven facilities. Such identifiers extract structural information directly from PXRD patterns and transmit it as accurate and efficient data streams to other intelligent components involved in material synthesis, characterization and optimization. In this work, we present XQueryer, an intelligent PXRD-based structure identifier. To support its development, we constructed a comprehensive simulation database using a newly

SUBMITTER: Cao B 

PROVIDER: S-EPMC12641137 | biostudies-literature | 2025 Dec

REPOSITORIES: biostudies-literature