XCrySDen is a crystalline and molecular structure visualisation program aiming at display of isosurfaces and contours, which can be superimposed on crystalline structures and interactively rotated and manipulated. It runs on GNU/Linux.

XCrySDen has been also ported to Mac OS (requires X11) and Windows (requires either CYGWIN or WSL).

The name of the program stands for Crystalline Structures and Densities and X because it runs under the X-Window environment.

XCrySDen mailing list

XCrySDen mailing list is an open mailing list where XCrySDen related issues can be discussed among users.

Subscribe | Archives

News

[28 Oct 2019] XCrySDen-1.6.2 released.

Terms of use

XCrySDen is released under the GNU General Public License.

Whenever graphics generated by XCrySDen are used in scientific publications, it shall be greatly appreciated to include an explicit reference. The preferred form is the following:

[ref]

A. Kokalj, J. Mol. Graphics Modelling, 1999, 17, 176--179. Code available from http://www.xcrysden.org/.

XCrySDen reference

XCrySDen has been described in the following papers:

A. Kokalj, Computer graphics and graphical user interfaces as tools in simulations of matter at the atomic scale, Comp. Mater. Sci., 2003, 28, 155--168.
A. Kokalj, XCrySDen--a new program for displaying crystalline structures and electron densities, J. Mol. Graphics Modelling, 1999, 17, 176--179.
A. Kokalj and M. Causà, Scientific Visualization in Computational Quantum Chemistry, Proceedings of High Performance Graphics Systems and Applications European Workshop, Bologna, Italy, 2000, 51--54.