tools

The Game of Diffraction

Game of Diffraction (xrays-on-detector) is an X-ray diffraction simulation suite, available as a web app, desktop application and Python package, designed to help researchers plan single-crystal and surface diffraction experiments prior to beamtimes.

By simulating diffractometers (six-circle and pitch–phi geometries), X-ray energies, detector setups and crystal orientations, it visualizes how crystal structures or 3D reciprocal space volumes intersect the Ewald sphere. This allows users to accurately predict and optimize which Bragg reflections or diffuse scattering features will appear on the detector for any given instrument configuration.

Read the full how-to-use guide here.

Crystal structure viewer

An interactive, browser-based 3D crystal structure viewer and editor for visualizing and modifying unit cells directly from CIF files.

Key capabilities

• Displays the full unit cell with atoms rendered at all boundary positions (faces, edges and corners), coordination octahedra completed across cell boundaries, and disordered sites visualized according to their occupancies.
• Evaluates symmetry via the CIF's space group operators, with a fallback for all 530 space-group settings. Dragging or modifying an atom automatically updates all symmetry-equivalent positions, and edited structures can be exported as new CIF files.

Single-crystal diffraction

This module enables interactive, client-side single-crystal diffraction modeling directly from standard CIF files in the browser.

Key capabilities

• Flexible slicing: view reciprocal space along any zone axis [uvw] and layer (e.g., [100] at layer 0 for 0kl, layer 3 for 3kl, or custom diagonal cuts like [110] and [123]).
• Multi-probe support: seamlessly switch between X-ray, neutron and electron radiation.
• Versatile rendering modes: generate undistorted reciprocal-lattice sections, selected-area electron diffraction (SAED) patterns featuring higher-order Laue zones (HOLZ), or integrated powder traces.