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SingleCrystal
SingleCrystal 4.1.2   
SingleCrystal is an elegant program designed to make the world of diffraction, reciprocal lattices and stereographic projections intuitive, interactive and fun! SingleCrystal can simulate X-ray, neutron and electron diffraction patterns ...
Demo | $449.00

ExafsArchitect screenshot
ExafsArchitect 1.1.2   
... systematically varying the coordinates of ligands relevant to Chemistry and biology, to easily calculate and evaluate structural effects in EXAFS/XAS and XES spectra using FEFF and/or ORCA. ...
Open Source
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