XRDlicious: Recent developments in an interactive platform for powder XRD and structural analysis

Miroslav Lebeda^{1, 2, 3}, Jan Drahokoupil^{1, 3}, Petr Veřtát¹, Petr Vlčák³

¹FZU – Institute of Physics of the Czech Academy of Sciences

²Faculty of Nuclear Sciences and Physical Engineering, Czech Technical University in Prague

³Faculty of Mechanical Engineering, Czech Technical University in Prague

lebedmi2@cvut.cz

Over the past year, we have developed XRDlicious, an interactive application primarily intended for rapid calculation and comparison of theoretical powder X-ray diffraction (XRD) patterns and partial radial distribution functions (see Fig. 1 for an illustration of the interface). We now report on its development, recent improvements, and usage metrics. Among the main additional functionalities are: (1) an integrated search of the MP, MC3D, and COD databases via their public APIs, allowing users to easily retrieve and work with crystal structures directly within the interface; (2) structure visualization and modifications (e.g., atomic species, occupancies, or lattice parameters) to explore their influence on the resulting diffractograms; and (3) convenient conversion between common file types (.xrdml, .ras, and .xy), improving compatibility across various data formats. Developed using Streamlit, the application is also available online (https://xrdlicious.com) and is designed with an emphasis on accessibility and ease of use.

Fig. 1: XRDlicious interface for calculation and comparison of powder XRD patterns.