This service allows to compute an estimate of the diffraction pattern, as well as the fluorescence spectrum from an initial crystallographic structure file (CIF) or a chemical formula.
You are invited to search for your material in the following resources: or simply use Al for a test.The results and running computations are stored into data/diffraction. By submitting your data here,you implicitely agree to share it with other colleagues.
WARNING: This service is only meant to provide a quick estimate of the fluorescence and diffraction patterns. Some structures may fail in computing the diffraction pattern. The fluorescence will then work with the chemical formula. Project code at Gitlab. Powered with McXtrace and xraylib.
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