Software Directory

Provides facilities both for searching for voids, which may be part of the crystal structure or may be due to missing solvent of crystallization, and for their display

calculation of polyhedron volume

Volumic representation of a series of slices

Three-dimensional general position diagrams of the superfamilies of all non-cubic magnetic space groups have been developed. The diagrams can be rotated and zoomed to aid in the visualization of the general position diagrams and include both the general positions of the atoms and the general orientations of the associated magnetic moments.

Reference guide about VRML and software using this language from the "Guide to Internet Tools and Resources" established by the IUCr

VRML demos at ILL, France

demonstrations of Virtual Reality Modelling Language: ILL, France

demonstrations of Virtual Reality Modelling Language: Imperial

VRML demos at Le Mans, France

VRML demos at University of Queensland, Australia

Demonstrations of Virtual Reality Modelling Language: University of Queensland.

CIF for Visual Studio Code is an extension that adds support for CIF (Crystallographic Information File) to VS Code. Features: syntax highlighting; completion and validation for names; hover over value to see corresponding _key and data_. Known errors: all dictionaries are not yet supported so there may be unnecessary warnings.

In protein crystallographic refinement, it is quite important to avoid false water molecules instroducing noise in the electron density map. In the case that Non-crystallographic symmetry exists in the crystals, many water molecules which binds to the protein should also follow NCS as their host proteins. The WATNCS program can pick those which follow operations from all the water candidates calculated from difference fourier maps.

WebCT is a tool that facilitates the creation of sophisticated World Wide Web-based educational environments. It can be used to create entire on-line courses, or to simply publish materials that supplement existing courses.

Web application. Simulates electron diffraction patterns and images: 1) crystal structure definition and rendering, 2) kinematic diffraction including Kikuchi and HOLZ lines, 3) Convergent beam electron diffraction by the Bloch wave method, 4) HREM image simulation by the Bloch wave method, 5) electron probe propagation and channeling, 6) structure factor and d-spacing calculations, and 7) Coherent electron diffraction. Contains a database of common crystals for materials science. Users may define their own crystals or upload a CIF file.

A collection of Java applets for crystallography : includes calculation of stereograms, Laue diagrams, Fourier transforms of periodic & quasiperiodic point sets...

Molecular graphics visualization with a full range of Windows desktop integration tools. Allows to visualize and share molecular information, build molecular models, and analyze organic and inorganic structures, proteins, DNA/RNA, and crystals. No longer available.

macromolecular modelling program by Gert Vriend