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The Game of Diffraction

A six-circle diffractometer in your browser. Drive the goniometer circles, reorient the sample, change the detector and its distance, tune the X-ray energy, and watch where the Bragg spots land. It will also solve for the angles that bring a named reflection onto the detector, and tell you when no rotation can reach one.

Single-crystal diffraction

Upload a CIF and explore its diffraction pattern in the browser. Pick any zone axis [uvw] and any layer, so [100] at layer 0 gives the 0kl section and layer 3 the 3kl one, while [110] or [123] give the diagonal cuts. Switch between X-rays, neutrons and electrons, and between an undistorted reciprocal-lattice section, a selected-area electron pattern with its higher-order Laue zones, and a powder trace.

The symmetry in the file is expanded to P1 before the structure factors are summed, so a CIF giving only an asymmetric unit is handled correctly. The numbers are checked against pymatgen reflection by reflection, and nothing you upload leaves your machine: the CIF is read in the browser.