XRDlicious

XRDlicious calculates powder X-ray diffraction patterns, neutron diffraction patterns, and partial and total radial distribution functions from crystal structures.

Key Features:

• Diffraction Pattern Calculation: Calculates powder X-ray diffraction and neutron diffraction patterns (diffractograms) from crystal structures.
• Radial Distribution Function Calculation: Calculates partial and total radial distribution functions [(P)RDFs] from crystal structures.
• Structural File Format Support: Supports CIF, POSCAR, XYZ, and LMP structural file formats for input and output.
• Database Integration: Retrieves structures directly from the Crystallography Open Database, Materials Project, and Automatic FLOW databases via an integrated search interface.
• Structure Modification and Export: Allows uploaded structures to be modified and exported in CIF, POSCAR, LMP, or XYZ formats.
• Experimental Data Conversion: Converts experimental powder diffraction data between different wavelengths, to d-space or q-space representations, and between fixed or automatic divergence slits.
• Multi-Structure Plotting: Simultaneously plots diffraction patterns from multiple structures for comparison.

Scientific Applications:

• Crystallographic Analysis: Calculates diffraction patterns and radial distribution functions from crystal structures for materials characterization.
• Computational Simulation Comparison: Compares structures obtained from computational simulations through simultaneous diffraction pattern plotting.
• Structure Database Mining: Retrieves and analyzes structures from crystallographic and materials databases including Crystallography Open Database, Materials Project, and Automatic FLOW.
• Experimental Data Processing: Converts experimental powder diffraction data between different representations and instrumental configurations.

Methodology:

The tool performs online calculation of diffraction patterns and radial distribution functions from crystal structures using uploaded files or database-retrieved structures.