Crystallographic resources

Crystallographic software list

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WATNCS 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 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.
WebEMAPS 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.
Weber Java Applets A collection of Java applets for crystallography : includes calculation of stereograms, Laue diagrams, Fourier transforms of periodic & quasiperiodic point sets...
WebLab Viewer 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.
WHAT IF macromolecular modelling program by Gert Vriend
WillItFit A software framework for simultaneous analysis of several small-angle scattering data sets by a molecular constrained modeling approach.
WINCELL Unit cell refinement. Regrouping 4 interactive softwares (Win_CORREL, Win_CELREF, Win_AFMAIL et Win_CRISDR).
WinCSD The fourth version of the program package WinCSD is multi-purpose computer software for crystallographic calculations using single-crystal and powder X-ray and neutron diffraction data. WinCSD covers the complete spectrum of crystallographic calculations, including powder diffraction pattern deconvolution, crystal structure solution and refinement in 3 + d space, reconstruction of electron density from diffraction data, and graphical representation of crystallographic information.
WinFit A package for complete profile-analysis of x-ray reflections: profile fitting, single line methods for crystallite-size and strain determinations (including Fourier Methods), multiple line Warren-Averbach analysis, reads almost any X-ray file format, writes many major formats, supports clipboard exchange of results and graphics.
WinGX System of programs for solving, refining and analysing single crystal X-ray diffraction data for small molecules. Provides a consistent and user-friendly GUI for some of the best publically available crystallographic programs. Interfaces to other popular programs such as SHELXL-97 and SIR-97
WinGX and ORTEP for Windows: update WinGX suite provides a complete set of programs for the treatment of small-molecule single-crystal diffraction data, from data reduction and processing, structure solution, model refinement and visualization, and metric analysis of molecular geometry and crystal packing, to final report preparation in the form of a CIF. ORTEP for Windows provides a graphical user interface (GUI) for the classic ORTEP program, which is the original software for the illustration of anisotropic displacement ellipsoids.
Win-IntegrStp Graphics-based program for Windows to integrate step-scan data from diffractometers. It allows the user to examine individual reflections, determine optimum profile parameters and to integrate datasets automatically or manually.
WinMProf General GUI for MPROF Rietveld profile refinement program and viewing software for experimental and calculated powder diffraction patterns.
WinPSSP Crystal structure determination of organic materials from powders
WinStruct Software for Geology and powder diffraction from Stefan Krumm.
WinTensor Provide information as possible required for analysing anisotropic properties in crystals displayed as a 3-D image. Allows to draw cross-sections and export representation surfaces in different formats including VRML-format. Offers least-squares procedures for determining a tensor using raw data.
WinWinQ-Fac Software for Geology and powder diffraction from Stefan Krumm (Erlangen).
WinXmorph Representation of realistic, still or animated crystal shapes (morphologies) created from crystallographic data (metric, (hkl) - Miller indices and central distances) as input and *.wrl (VRML V2.0 utf8) files as output, that can be inserted on WebPages. WinXmorph contains the Bravais-Friedel, Donnay-Harker model for morphology prediction, twin-, growth-sector and crystal-cut simulation; allows volume and surface calculations of any model, and supports data import and export from IUCr - *.cif files.
WinXPRO v.3x new release of the multi-functional WinXPRO for determination of the electron-density-based crystal properties from parameters of the multipole model. The program is available on request (
Wotsit's Format This site contains information on hundreds of different file types, data types, hardware interface details and all sorts of other useful programming information; algorithms, source code, specifications, etc.
WULFF Output of program "wulff.c" (ANSI C) is a Wulff Net in HP-GL A4 format. (HP-GL A4 = Hewlett Packard Graphic Language, paper size A4, i.e. 297x210mm. Most pen-plotters understand HP-GL.)
WULFFMAN Interactively examines the Wulff shapes of crystals with specified symmetries. Wulff shape is the shape that possesses the lowest surface energy for a fixed volume, and hence represents the ideal shape that the crystal would take in the absence of other constraints.
WWW GID_sl A WWW interface to simulate dynamical x-ray diffraction from strained crystals, multilayers, and superlattices. Applicable to any coplanar and non-coplanar Bragg-case geometry including cases with grazing incidence and/or exit. The following structure profiles can be simulated: 1. Normal lattice strains da(z)/a; 2. Crystal polarizabilities x0(z), xh(z); 3. Interface roughness in multilayers (rms).
Wwwtable A perl script that turns simple text specifications of tables into nicely-formatted HTML.
WWW TER_sl A WWW interface to calculate x-ray specular reflection from multilayers at grazing incidence. Small interface roughness can be taken into account using Nevot and Croce's method, while large rms roughness can be simulated with transition layers.
WWW TRDS_sl A WWW interface to calculate x-ray diffuse scattering at grazing incidence from multilayers with interface roughness. Supports 9 models of interface roughness including skew roughness correlations in multilayers and scattering from atomic steps. Various angular scans can be simulated as well as 2D-maps.
WYCKSPLIT Determination of the Wyckoff positions for a group-subgroup symmetry break G > H.