Crystalsim

X-ray diffraction data analysis requires a vast scientific background, but that does not mean that the tools you employ during your endeavor should not be straightforward and hassle-free.

This is actually preferable since it allows you to focus on the very methods you experiment with, and not on getting accustomed to intricate complementary products. Crystalsim is a software utility that used this very principle as a starting point since it allows you to calculate X-ray diffraction for any crystal systems.

First of all, users should be aware that no installation is required before running Crystalsim for the first time. You simply need to run its executable and start interacting with its intuitive user interface that comprises one single window.

Computing HKL data is possible regardless of the crystal system of choice, with support for the following types being offered: cubic, tetragonal, hexagonal, rhombohedral, orthorhombic, monoclinic, and triclinic.

As for how the application works, everything is pretty intuitive, and all you need to do is enter the crystalline lattice parameters in the dedicated boxes marked with “a,” “b,” and “c” as well as specify the interfacial angles tagged with alpha, beta, and gamma. Last but not least, taking a look at the 2-Theta diffraction angle and the wavelength.

Crystalsim is thus capable of calculating the Miller indices planes as well as come with simulations for theoretical interplanar d-spacing. Aside from that, it can inform you of possible errors encountered with the iterations.

On an ending note, Crystalsim is an intuitive application dedicated to crystal data analysis, which could benefit professionals working in fields such as materials science, chemistry, physics, and crystal engineering.  It sports a simplistic user interface and was pretty responsive during our tests, and taking it for a spin could be a good idea if you are interested in the topic.