crygr

We have hosted the application crygr in order to run this application in our online workstations with Wine or directly.

Quick description about crygr:

This project is a small program using Qt for calculation and visualization of electron charge densities in crystals and molecules. It can create a 2D plane of charge densities or create a 1D representation of the charge densities along a given line, in both cases it can also export the graphical representations to various image formats. The program can import various file formats such as space 3D grids of charge density values, created in a quantum chemistry programs Gaussian, Crystal and VASP. Wave functions in the form of .wfn files are also supported and serve, not only to compute the charge densities, but also laplacian as the sum of second partial derivatives of charge density. Thanks to the cooperation with the author of Jana2006 Vaclav Petricek, the program supports also multipoles obtained by measurements on a diffractometer. With all those file formats available to it, it can compare and visualize the differences between various sources describing the same chemical structure.

Features:

• Visualize charge densities from the grids generated by Gaussian, Crystal or VASP
• Visualize charge densities and calculate the Laplacian from .wfn files
• Visualize charge densities from Jana2006 .m50 and .m40 file pairs
• Numerically compare charge densities from various sources describing the same chemical structure

Audience: Science/Research.
User interface: Qt.
Programming Language: C++.
Categories: