- GRASP - Display molecules and molecular surfaces, optionally representing a field (for example electrostatic) as local colors. Silicon Graphics (IRIX) platform.
- CCP4 - Comprehensive computing suite for protein crystallography. VMS and Unix platforms.
- O - Directory of information for users of the "O" crystallographic package to model, display and build macromolecules. Silicon Graphics (IRIX) and Linux platform.
- PROCHECK - Protein structure validation program. Unix platform.
- SINCRIS - Database of software for crystallography.
- Uppsala Software Factory - Software for macromolecular crystallography and structural biology. Many of these programs collaborate with "O" (see there).
- SnB - A computer program based on Shake-and-Bake, a dual-space direct-methods procedure for determining crystal structures from X-ray diffraction data.
- Crystal Studio - Display and manipulation of crystal structures and simulation of diffraction patterns. Windows 95/98/NT platform.
- Jana2000 - System for solving and refinement of regular, modulated and composite structures from monocrystal and powder diffraction data.
- Diamond - Visual Crystal Structure Information System - an MS Windows application for the exploration and drawing of crystal structures.
- PLATON - A versatile crystallographic program implementing a large variety of standard geometrical calculations, tests, utilities, graphics and several filters. Unix and Windows platforms.
- HKL - The triad of Denzo, XDisplayF and Scalepack: programs to visualize and interpret X-ray diffraction images.
- LaboTex - The Texture Analysis Software for Windows (95/98/NT) - Qualitative and quantitative analysis of crystallographic textures. ODF calculation using both types of experimental data : pole figures (X-Ray,neutrons) or sets of individual orientations (EBSD,model calculations).
- CrystalDesigner - Tool for building, studying and visualizing all kinds of crystal structures. MacOS platform.
- CrystalMaker Software - Real-time photo-realistic crystal structures program for Macintosh. Download a demo version - plus our free diffraction software and QuickTime VR movies.
- Crystals - The software package for single crystal X-ray structure refinement and analysis consists of CRYSTALS, Cameron and specially recompiled versions of SIR92 and SHELXS.
- AutoDock - AutoDock is a suite of automated docking tools. It is designed to predict how small molecules, such as substrates or drug candidates, bind to a receptor of known 3D structure.
- CCP14 - Collaborative Computational Project Number 14 - Freely available crystallographic software for single crystal and powder diffraction.
- SPEC / Certified Scientific Software - a UNIX-based software package for instrument control and data acquisition used for X-ray diffraction at synchrotrons and in university, national and industrial laboratories.
- CaRIne Crystallography - CaRIne is used for teaching crystallography and for research in materials science, chemistry and earth sciences. It brings real lattices, X-Ray diffraction diagrams, reciprocal lattices and stereographic projections all at the same time in a multi-windowe
- The Richardsons' 3D Protein Structure Laboratory and Kinemage Homepage - Software and methods source for molecular model visualization (Mage, JavaMage, Prekin); model validation via all-atom contact analysis (Probe, Reduce, MolProbity) and utility (Kincontour, Dang, Cluster, Bndlst, Atvol). Amino acid rotamers database for m
- ESPOIR - Open source software for solving crystal structures from powder diffraction data (or single crystal data) by Monte Carlo methods.
- KPLOT - Multi-purpose tool for crystal structure visualization and analysis, free download, available for Windows and Linux
- UMWEG and PSILAM - Programs for calculation and graphical representation of multiple diffraction patterns.
- 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 publicly-available crystallographic programs. Interfaces to other popular pr
- ARITVE - Modelling amorphous structures by a Rietveld-type refinement of the atomic coordinates. Windows 9x/NT platform.
- CAOS - A crystallographic package for crystal structure determination from single crystal diffraction data.
- TOPXD - Topological analysis program for experimental static electron density based on Hansen-Coppens multipole formalism.
- EUHEDRAL - Refinement of crystal shape against the intensities of multiple measured reflections coming from redundant area detector data for an analytical absorption correction. Needs the PLATON package.
- SHELX-97 - Set of programs for crystal structure determination from single-crystal diffraction data. Runs on all systems including DOS.
- Amira - An advanced 3D visualization and modeling system, especially useful for displaying 3D image data and simulation results. Powerful segmentation tools and automatic geometry reconstruction help to generate surface models (e.g. VRML) from 3D image data.
- FOX - A free, open-source program for the global optimization of crystal structures from powder diffraction data.
- Endeavour - A program designed for the solution of crystal structures from powder diffraction data. Its concept implies a combined global optimization of the difference between the calculated and measured diffraction pattern and of the potential energy of the system.
- Crystal Web - a Java applet that displays d-spacings for given mineral data. New minerals can be added if the appropriate crystallographic data are supplied. A full-fledged Java application (Crystal Clear) with more options may also be downloaded.
- fityk - software for fitting peaks - Fityk is a general-purpose data fitting program. It is being developed to analyze powder diffraction patterns, but it can be used to fit analytical (especially peak-shaped) functions to any kind of data.
- Crystallographic Computer Programs by M. Nardelli - Several programs used in the analysis and handling of diffraction data and atomic parameters from molecular compounds. Fortran sources and binaries for DOS and Silicon Graphics.
- PATSEE - Program for location of a fragment of known geometry by integrated Patterson, packing, and direct methods.
- PCMolecule2 and MacMolecule2 - Software for molecular visualization in biology, chemistry and biochemistry education. MacOS and Windows platforms.
- Queen of Spades - Implementation of a Molecular Replacement method which simultaneously determines the rotational and translational parameters of all copies of a search model in the crystallographic asymmetric unit of a target structure. Unix, VMS and Windows platforms.
- RAD, FIT, PEDX, IFO - RAD - program for analysis of X-ray diffraction data from amorphous materials. FIT - program for decomposition of powder diffraction patterns and profile analysis of pair correlation functions. PEDX - program for radial-distribution-function analysis of
- GSAS - Set of programs for the processing and analysis of both single crystal and powder diffraction data.
- Datasqueeze Software - A graphical interface for analyzing data from 2D X-ray diffraction detectors (wire, image plate, CCD). Particularly useful for the analysis of powder diffraction data, diffuse scattering from polymers or liquid crystals, or small-angle scattering from col
- enCIFer - Intuitive, user-friendly graphical program for CIF checking, editing and visualisation. Windows, Linux and Solaris platform.
- Xtal - A package of over sixty programs for calculations ranging from the reduction of raw diffraction intensities, to the solution, refinement and publication of crystal structures. These are applicable to X-ray, neutron and electron diffraction analyses, inclu
- SIR97 - Integrated package of computer programs for the solution and refinement of crystal structures using single crystal data. Unix and Windows platform.
- TOPOS - A program package for multipurpose geometrical and topological analysis of crystal structures. It works with crystal structure databases.
- ORTEP-III - The Oak Ridge Thermal Ellipsoid Plot (ORTEP) program is a computer program, written in Fortran, for drawing crystal structure illustrations.
- Bond Valence Wizard - The program for prediction of interatomic distances in a crystal structure.
- XAct - An application that can be used to construct, maintain, and record the results of many crystallisation experiments.
- ScanOrient - Research and education tool for quickly orientating and indexing back-reflection Laue patterns from Polaroid films. Windows platform.
- Mercury - Offers a comprehensive range of tools for structure visualisation and the exploration of crystal packing. Free download, available for Windows, AIX, IRIX, Linux and Solaris.
- RPluto - An X-windows tool for visualising molecular crystal structures on UNIX (including Linux) platforms.
- SHARP - A computer program for refining a model of isomorphous heavy-atom substitution and calculating phase probabilities from it. Irix and Linux platforms.
- BUSTER-TNT - A software system for crystallographic structure determination by Bayesian statistical methods. Irix and Linux platforms.
- PowDLL - A .NET dynamic link library used for the interconversion procedure between variable formats of Powder X-Ray files. The DLL is capable of handling 14 file formats (binary and ASCII).
- DIRDIF - A computer program system for crystal structure determination by Patterson methods and direct methods applied to difference structure factors.
- Kcristal - A live-CD of the GNU/Linux mounted with the importants programs of crystallography for the powder methods.
- Crystal Plane Spacings and Interplanar Angles - Calculates crystal plane d-spacings and angles between Miller planes based on unit cell dimensions.
- XPowder - A program for qualitative (PDF2 data base) and least-square full-profile quantitative analysis of phases in crystaline and amorphous powder samples by X-Ray diffraction. Windows platform.
- ConvX - A programm for converting between different X-ray powder diffraction file formats. Windows platform.
- Sir2004 - Program for automatic solution of crystal structures by direct and Patterson methods. It can be used both for resolution and refinement of small/medium size crystal structures and for macromolecules. For Windows, Linux, and Unix platforms.
- Oscail X - Windows Software for Crystallography and Molecular Modelling from National University of Ireland.
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