<i>XRDlicious</i>: an interactive web-based platform for online calculation of diffraction patterns and radial distribution functions from crystal structures

<i>XRDlicious</i> is an online computational tool for calculating powder X-ray diffraction and neutron diffraction patterns (diffractograms) and partial and total radial distribution functions [(P)RDFs] from crystal structures. It features a user-friendly browser-based interface that supports widely used structural file formats, such as CIF, POSCAR, XYZ and LMP. The structures can be either uploaded or retrieved directly from the Crystallography Open Database, Materials Project and Automatic FLOW databases via an integrated search interface. Uploaded structures can be modified and exported in CIF, POSCAR, LMP or XYZ formats. The tool also enables the conversion of experimental powder diffraction data between different wavelengths, to <i>d</i>-space or <i>q</i>-space representations, and between fixed or automatic divergence slits. By eliminating the need for software installation, this application ensures accessibility across various devices (including mobile phones and tablets) and different computer operating systems. Its ability to simultaneously plot diffraction patterns from multiple structures is particularly useful for comparing structures obtained from computational simulations. Beyond research applications, its intuitive interface also makes it suitable for educational purposes, allowing students to explore concepts such as diffraction patterns and (P)RDFs in an easily approachable way. <i>XRDlicious</i> is accessible at https://xrdlicious.com.

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Publication Details

Journal
Journal of Applied Crystallography
Published
2025-08-08
DOI
https://doi.org/10.1107/s1600576725005370
Citations
2
Primary Topic
X-ray Diffraction in Crystallography
Type
article
Field-Weighted Citation Impact
1.04

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article

XRDlicious: an interactive web-based platform for online calculation of diffraction patterns and radial distribution functions from crystal structures

Vojtěch Smola, M. Lebeda, Petr Veřtát, Petr Vlčák et al.
2 citations
Journal of Applied Crystallography
X-ray Diffraction in Crystallography
1.04
article

XRDlicious: an interactive web-based platform for online calculation of diffraction patterns and radial distribution functions from crystal structures

Vojtěch Smola, M. Lebeda, Petr Veřtát, Petr Vlčák, Šimon Svoboda, Jan Drahokoupil, Ubaid Ahmed
article en
2 citations

Abstract

<i>XRDlicious</i> is an online computational tool for calculating powder X-ray diffraction and neutron diffraction patterns (diffractograms) and partial and total radial distribution functions [(P)RDFs] from crystal structures. It features a user-friendly browser-based interface that supports widely used structural file formats, such as CIF, POSCAR, XYZ and LMP. The structures can be either uploaded or retrieved directly from the Crystallography Open Database, Materials Project and Automatic FLOW databases via an integrated search interface. Uploaded structures can be modified and exported in CIF, POSCAR, LMP or XYZ formats. The tool also enables the conversion of experimental powder diffraction data between different wavelengths, to <i>d</i>-space or <i>q</i>-space representations, and between fixed or automatic divergence slits. By eliminating the need for software installation, this application ensures accessibility across various devices (including mobile phones and tablets) and different computer operating systems. Its ability to simultaneously plot diffraction patterns from multiple structures is particularly useful for comparing structures obtained from computational simulations. Beyond research applications, its intuitive interface also makes it suitable for educational purposes, allowing students to explore concepts such as diffraction patterns and (P)RDFs in an easily approachable way. <i>XRDlicious</i> is accessible at https://xrdlicious.com.

Journal of Applied CrystallographyVol. 58(5)
Institute of Physics of the Slovak Academy of Sciences (SK), Czech Technical University in Prague (CZ)
České Vysoké Učení Technické v Praze
Openalex Percentile: Top 23%
X-ray Diffraction in Crystallography
1.04
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