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Science: Chemistry: Software
Science: Physics: Software
- Database of software for crystallography.
- 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.
The Area Diffraction Machine
- The project homepage of the Area Diffraction Machine, an open source program for performing general two dimensional diffraction data analysis.
- Modelling amorphous structures by a Rietveld-type refinement of the atomic coordinates. Windows 9x/NT platform.
ASSC - Anomalous Scattering Signal Calculator
- A web-based program calculating the anomalous signal for a crystal of a given content.
- 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.
BRASS - Bremen Rietveld Analysis and Structure Suite
- A suite of programs covering tasks from raw data display over Rietveld refinement, structure completion via Fourier and Grid search methods, stress/strain and crystallite size analysis and quantitative phase analysis to high quality structure drawing and crystal chemical calculations.
- A software system for crystallographic structure determination by Bayesian statistical methods. Irix and Linux platforms.
- A crystallographic package for crystal structure determination from single crystal diffraction data.
- 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.
CCP14 - Collaborative Computational Project Number 14
- Freely available crystallographic software for single crystal and powder diffraction.
- Comprehensive computing suite for protein crystallography. VMS and Unix platforms.
Cologne Laue Indexation Program
- Clip is a program for displaying, indexing, fitting and reorienting Laue diffraction data. It could also be used in teaching to simulate and explore Laue patterns. It runs on Windows, Linux and MacOS X.
- A program for converting between different X-ray powder diffraction file formats. Windows platform.
- Tool for building, studying and visualizing all kinds of crystal structures. MacOS platform.
- A real-time photo-realistic crystal structures program. Download a demo version, free diffraction software, and QuickTime VR movies. Windows and Mac platform.
- The software package for single crystal X-ray structure refinement and analysis consists of CRYSTALS, Cameron and specially recompiled versions of SIR92 and SHELXS.
- 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.
- 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.
Diamond - Visual Crystal Structure Information System
- An MS Windows application for the exploration and drawing of crystal structures.
- Program reads diffraction data and predicts whether the crystal contains only protein, only DNA or a complex.
- A computer program system for crystal structure determination by Patterson methods and direct methods applied to difference structure factors.
- Intuitive, user-friendly graphical program for CIF checking, editing and visualisation. Windows, Linux and Solaris platform.
- 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.
- A general-purpose program for crystallographic molecular replacement. Precompiled binaries available for Linux, Mac OS X and MS Windows.
- Open source software for solving crystal structures from powder diffraction data (or single crystal data) by Monte Carlo methods.
- 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.
- A free, open-source program for the global optimization of crystal structures from powder diffraction data.
- Software for evaluation of powder and single crystal diffraction. Could perform rietveld and LeBail analysis on constant wavelength, energy dispersive and time of flight diffractograms. Has the potential to refine magnetic structures, perform simulated annealing and lot more.
- Display molecules and molecular surfaces, optionally representing a field (for example electrostatic) as local colors. Silicon Graphics (IRIX) platform.
- Set of programs for the processing and analysis of both single crystal and powder diffraction data.
- A program for graphtheoretical evaluation of extended network structures.
- The triad of Denzo, XDisplayF and Scalepack: programs to visualize and interpret x-ray diffraction images.
IUCr: Enhanced figures
- Interactive visualizations of crystal and molecular structures. They use the open-source Java program Jmol and can contain author-created scripts to show different aspects of the structure.
- System for solving and refinement of regular, modulated and composite structures from monocrystal and powder diffraction data.
- Multi-purpose tool for crystal structure visualization and analysis, free download, available for Windows and Linux
- 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.
- 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.
Multiwire Laboratories, Ltd: NorthStar
- Software that automatically collects, find peaks, and indexes most back-reflection Laue images from Polaroid films. Windows platform.
- A program for the determination, visualisation and analysis of molecular crystal structures.
- A software used to orient a single crystal of known unit cell dimensions from a single Laue photograph.
- The Oak Ridge Thermal Ellipsoid Plot (ORTEP) program is a computer program, written in Fortran, for drawing crystal structure illustrations.
- Windows Software for Crystallography and Molecular Modelling from National University of Ireland.
- Software suite for the automated determination of macromolecular structures using X-ray crystallography and other methods.
- A versatile crystallographic program implementing a large variety of standard geometrical calculations, tests, utilities, graphics and several filters. Unix and Windows platforms.
- 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).
- Free software to edit and preview a CIF for publication. Windows, Linux and MacOS 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 energy-dispersive X-ray diffraction data from disordered materials. IFO - program for image-reconstruction-type calculation of atomic distribution functions for disordered materials.
- A program based on the Rietveld method that allows to perform quantitative and structural analyses starting from powder diffraction data. Windows, Mac and Linux platforms.
- An X-windows tool for visualising molecular crystal structures on UNIX (including Linux) platforms.
- A computer program for refining a model of isomorphous heavy-atom substitution and calculating phase probabilities from it. Irix and Linux platforms.
- Set of programs for crystal structure determination from single-crystal diffraction data. Runs on all systems including DOS.
- A graphical user interface for the SHELXL structure refinement program. It combines an editor featuring syntax highlighting and a openGL representation of the structure.
- 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.
- A computer program based on Shake-and-Bake, a dual-space direct-methods procedure for determining crystal structures from X-ray diffraction data.
SPEC / Certified Scientific Software
- A UNIX-based software package for instrument control and data acquisition used for X-ray diffraction laboratories.
- Accurate 3D medical/molecular/scientific animations and illustrations.
- A program package for multipurpose geometrical and topological analysis of crystal structures. It works with crystal structure databases.
- Topological analysis program for experimental static electron density based on Hansen-Coppens multipole formalism.
UMWEG and PSILAM
- Programs for calculation and graphical representation of multiple diffraction patterns.
Uppsala Software Factory
- Software for macromolecular crystallography and structural biology.
- 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 programs such as SHELXL-97 and SIR-97.
- 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.
- 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, including charge density studies. The package contains interactive graphics tools and is available as execution modules for most common platforms.
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