Visualisers for Electronic Structure

A list of some of the main 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.

Avogadro

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 cannot plot charge densities. However, it can plot molecular orbitals from some quantum chemistry codes.

gabedit

Open source. Linux, MacOS and Windows.

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

gdis

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.

Jmol

Open source. Any JVM.

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

Mercury

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.

PyMOL

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

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

Vesta

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

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

VMD

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.

XCrysDen

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

Quite mature (first released in 1999), and little recent development. But 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.