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CrystalDiffract reads from saved crystal files, to simulate x-ray or neutron powder diffraction patterns on screen, with easy manipulation and measurement tools.
Real-time parameter controls let you experiment with diffraction and sample settings, with instant feedback. Combine these with instant mixture creation - and the ability to load observed data in the same window - and you have a powerful workbench application for researchers, teachers and students alike.
CrystalDiffract lets you import multiple experimental (xy) datasets for comparison with simulated data: just drag-and-drop text files into your diffraction window.
You can check your experimental data for impurity phases or other anomalies - or even attempt to identify an unknown phase using a match of observed and calculated data (the Structures list allows you to quickly scan through a list of ideal phases, relative to the observed data).
When the observed data have been characterized, baseline and zero-error corrections can be applied interactively, and a residual graph/film displayed on screen (together with a sum-of-squares difference calculation).
CrystalDiffract offers extensive plot control. You can select a pattern and choose from a wide range of plot styles. You can specify a precise plot range, or search for specific peaks. Scaling controls are provided for x and y axes, with a Magnify tool and auto-scaling option. You can also adjust the front-to-back ordering of multiple diffraction patterns, and automatically stack- or collapse the display.
CrystalDiffract offers high-resolution printing, re-sampling simulated diffraction profiles to match your printer's resolution. As an alternative to printing, you can export diffraction traces as text files, in xy format, with your chosen x-axis resolution.
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Windows Software
Albina Merfyn - I find this to be really easy to use. I can...
