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Software
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Rigaku crystal imaging systems and crystallization automation.
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42 sites in Software
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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-windowed interface.
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The project homepage of the Area Diffraction Machine, an open source program for performing general two dimensional diffraction data analysis.
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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.
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Windows Software for Crystallography and Molecular Modelling from National University of Ireland.
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Research and education tool for quickly orientating and indexing back-reflection Laue patterns from Polaroid films. Windows platform.
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Comprehensive computing suite for protein crystallography. VMS and Unix platforms.
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Free software to edit and preview a CIF for publication. Windows, Linux and MacOS platforms.
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The program takes as an input a file with atom positions and can output X-ray and neutron powder diffraction pattern, total scattering structure function, pair distribution function and related functions.
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Multi-purpose tool for crystal structure visualization and analysis, free download, available for Windows and Linux
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Software and methods source for molecular model visualization, model validation via all-atom contact analysis and utility. Linux, Mac, SGI, Sun, and Windows platforms.
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A multi-pattern data reduction and graphical presentation software.
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Software packages designed to match and analyse powder diffraction patterns utilising their full profiles; dSNAP is a new software package to help users automatically classify and visualise the results of database searches using the CSD.
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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.
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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). Windows platform.
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An interactive tool for generating, visualizing, and manipulating the structural distortion modes of crystalline materials.
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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.
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A computer program system for crystal structure determination by Patterson methods and direct methods applied to difference structure factors.
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A software system for crystallographic structure determination by Bayesian statistical methods. Irix and Linux platforms.
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A computer program for refining a model of isomorphous heavy-atom substitution and calculating phase probabilities from it. Irix and Linux platforms.
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The Oak Ridge Thermal Ellipsoid Plot (ORTEP) program is a computer program, written in Fortran, for drawing crystal structure illustrations.
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A program package for multipurpose geometrical and topological analysis of crystal structures. It works with crystal structure databases.
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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 colloids, polymers, gels, or solutions. Runs on PC, Mac, Linux.
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Set of programs for the processing and analysis of both single crystal and powder diffraction data.
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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.
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A free, open-source program for the global optimization of crystal structures from powder diffraction data.
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Set of programs for crystal structure determination from single-crystal diffraction data. Runs on all systems including DOS.
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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.
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A crystallographic package for crystal structure determination from single crystal diffraction data.
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Modelling amorphous structures by a Rietveld-type refinement of the atomic coordinates. Windows 9x/NT platform.
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Programs for calculation and graphical representation of multiple diffraction patterns.
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Open source software for solving crystal structures from powder diffraction data (or single crystal data) by Monte Carlo methods.
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Freely available crystallographic software for single crystal and powder diffraction.
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Tool for building, studying and visualizing all kinds of crystal structures. MacOS platform.
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The triad of Denzo, XDisplayF and Scalepack: programs to visualize and interpret x-ray diffraction images.
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An MS Windows application for the exploration and drawing of crystal structures.
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System for solving and refinement of regular, modulated and composite structures from monocrystal and powder diffraction data.
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A computer program based on Shake-and-Bake, a dual-space direct-methods procedure for determining crystal structures from X-ray diffraction data.
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Software for macromolecular crystallography and structural biology. Many of these programs collaborate with "O" (see there).
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Display molecules and molecular surfaces, optionally representing a field (for example electrostatic) as local colors. Silicon Graphics (IRIX) platform.
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Crystal structures visualization and diffraction software for Macintosh.
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A suite of automated docking tools. It is designed to predict how small flexible molecules, such as substrates or drug candidates, bind to a receptor of known 3D structure.
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Advanced 3D data visualization and reconstruction software for microscopy, biology, medicine, and engineering, with powerful automatic and interactive segmentation tools support processing of 3D image data. Fast and robust reconstruction algorithms make it easy to create polygonal models from segmented objects.
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