Visualisation Software for Electronic Structure

A list of some of the main free programs used for visualisation in the electronic structure community. The headings below are all links to the respective websites. The below can all show structures and some form of densities. (All are installed on TCM's PCs unless otherwise noted.)

Those wanting browser-based visualisers may wish to be aware of JSmol, which is an embedded version of Jmol, and has both Java and HTML5 versions, and NGL which uses JavaScript and WebGL.

And those wanting a specialised Fermi surface visualiser, in addition to XCrysDen below, may also try FermiSurfer.

There is a further page of simple examples of the use of some of the below.

And as I believe that it is good to ensure that images on the web are well-compressed, a link to bmp2png which has been used to recompress many of the images on this site.

(The headings below are all links to the relevant external sites.)


Open source. Linux, MacOS and Windows.

Allows editing of structures, can optimise structure using a force-field model, and has direct support for Abinit. Whilst it can draw 3D surfaces, it is very fussy about how data are presented. However, it can plot molecular orbitals from some quantum chemistry codes.


Open source. Linux, MacOS and Windows.

Has particular support for Gaussian, NWchem and Vasp, amongst others.


Open source. Requires GTK, but probably builds on Windows and MacOS as well as Linux

An old program with little recent development, but which claims to support Siesta, Vasp, GAMESS and GULP. Allows some degree of editing of structures. Will display charge densities from Siesta only (i.e. from .fdf and .RHO pair).


Open source. Any JVM.

Originally developed for molecules only, now has increasing support for periodic systems


Free binary distribution, pay to unlock more features. Linux, MacOS and Windows

No ability to display 3D data, but quite comprehensive for crystal visualisation apart from that.


Open source (on GitHub), with commercial, supported version. Linux, MacOS and Windows.

Initially intended for (large) molecules, has increasing support for periodic systems.


Free, binary-only distribution. Linux, MacOS and Windows.

Supports Gaussian .cube, Castep .den_fmt, XCrysDen .xsf and Vasp's chgcar formats, amongst many others.


Free, binary and source distribution, but requires registration and a non-open licence. Linux, MacOS and Windows

The name stands for "visual molecular dynamics" and its strength is in displaying and animating large biological molecules.


Open source (GPL). Linux, MacOS and Windows (cygwin).

Quite mature (first released in 1999). Its GL-based graphics are good, it is very good at tiling periodic systems, and its .xsf file format has been copied by other programs.