XRDlicious: an interactive web-based platform for online calculation of diffraction patterns and radial distribution...

Area of Science:

• Crystallography
• Materials Science
• Computational Chemistry

Background:

• Accurate calculation of diffraction patterns and radial distribution functions is crucial for materials characterization.
• Existing tools often require software installation and lack cross-platform compatibility.

Purpose of the Study:

• To introduce XRDlicious, a novel, web-based computational tool.
• To provide an accessible platform for calculating powder X-ray diffraction and neutron diffraction patterns and partial/total radial distribution functions.

Main Methods:

• Developed a browser-based interface supporting CIF, POSCAR, XYZ, and LMP formats.
• Integrated direct data retrieval from Crystallography Open Database, Materials Project, and Automatic FLOW.
• Enabled structure modification and export, alongside experimental data conversion capabilities.

Main Results:

• XRDlicious calculates powder X-ray diffraction and neutron diffraction patterns (diffractograms) and partial and total radial distribution functions [(P)RDFs].
• The tool supports multiple structural file formats and direct database retrieval.
• Facilitates conversion of experimental diffraction data and simultaneous plotting of multiple structures.

Conclusions:

• XRDlicious offers a user-friendly, accessible solution for diffraction data analysis and structure visualization.
• Its versatility makes it suitable for both advanced research and educational purposes.
• Eliminates software installation barriers, promoting wider adoption across devices and operating systems.