XRDlicious: An Online Tool for Powder Diffraction Patterns and (P)RDF Simulations
M. Lebeda1,2,3, J. Drahokoupil1,3, P. Veřtát1, P. Vlčák3
1 Institute of Physics of the Czech Academy of Sciences, Na Slovance 2, 18200 Prague 8, Czech Republic
2 Faculty of Nuclear Sciences and Physical Engineering, Czech Technical University in Prague, Trojanova 339/13, 12000 Prague 2, Czech Republic
3 Faculty of Mechanical Engineering, Czech Technical University in Prague, Technická 4, 16607 Prague 6, Czech Republic
lebedmi2@cvut.cz
XRDlicious [1] is an online browser-based platform for computing powder X-ray diffraction (XRD) and neutron diffraction (ND) patterns, as well as partial and total radial distribution functions ((P)RDF), directly from crystal structure files. It supports common formats (CIF, POSCAR, XYZ, LMP) and can import data via file upload or integrated search in the Crystallography Open Database (COD), Materials Project (MP), and AFLOW. Multiple structures can be uploaded simultaneously, enabling direct comparison of computed diffractograms. Structures can be edited within the interface and exported in various formats. The tool also converts experimental diffraction data between wavelengths, d-space/q-space, fixed or automatic divergence slits, and supports conversion between XRDML (PANalytical) and RAS (Rigaku) formats into standard XY files and vice versa. Requiring no installation, XRDlicious runs on any device (computers, tablets, mobile phones) and across operating systems. Its intuitive interface and ease of use makes it promising for both research and teaching. The platform is freely available at xrdlicious.com, hosted on Streamlit community free cloud server, with source code and instructions for optional local installation at github.com/bracerino/xrdlicious.
Figure 1. Example of XRDlicious output: calculated XRD patterns for multiple structures compared with experimental data, and demonstration of XRDML to XY file conversion