Software (Subscribe)
Links
Endeavour
http://www.crystalimpact.com/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.
enCIFer
http://www.ccdc.cam.ac.uk/free_services/encifer/
Intuitive, user-friendly graphical program for CIF checking, editing and visualisation. Windows, Linux and Solaris platform.
DIRDIF
http://www.xtal.sci.ru.nl/dirdif/software/dirdif.html
A computer program system for crystal structure determination by Patterson methods and direct methods applied to difference structure factors.
DIBER
Program reads diffraction data and predicts whether the crystal contains only protein, only DNA or a complex.
Diamond - Visual Crystal Structure Information System
http://www.crystalimpact.com/diamond
An MS Windows application for the exploration and drawing of crystal structures.
Debyer
http://www.unipress.waw.pl/debyer/
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.
Datasqueeze Software
http://www.datasqueezesoftware.com/
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.
Crystals
http://www.xtl.ox.ac.uk/crystals.html
The software package for single crystal X-ray structure refinement and analysis consists of CRYSTALS, Cameron and specially recompiled versions of SIR92 and SHELXS.
CrystalMaker Software
A real-time photo-realistic crystal structures program. Download a demo version, free diffraction software, and QuickTime VR movies. Windows and Mac platform.
CrystalDesigner
http://www.crystaldesigner.no/
Tool for building, studying and visualizing all kinds of crystal structures. MacOS platform.
ConvX
http://www.ccp14.ac.uk/ccp/web-mirrors/convx/
A program for converting between different X-ray powder diffraction file formats. Windows platform.
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.
CCP4
Comprehensive computing suite for protein crystallography. VMS and Unix platforms.
CCP14 - Collaborative Computational Project Number 14
Freely available crystallographic software for single crystal and powder diffraction.
CaRIne Crystallography
http://pagespro-orange.fr/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-windowed interface.
CAOS
http://www.ccp14.ac.uk/ccp/web-mirrors/caos/isc/caos/
A crystallographic package for crystal structure determination from single crystal diffraction data.
BUSTER-TNT
http://www.globalphasing.com/buster/
A software system for crystallographic structure determination by Bayesian statistical methods. Irix and Linux platforms.
BRASS - Bremen Rietveld Analysis and Structure Suite
http://www.brass.uni-bremen.de/
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.
Bond Valence Wizard
A program for prediction of interatomic distances in crystal structures.
AutoDock
http://www.scripps.edu/pub/olson-web/doc/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.
ASSC - Anomalous Scattering Signal Calculator
A web-based program calculating the anomalous signal for a crystal of a given content.
ARITVE
http://www.cristal.org/aritve.html
Modelling amorphous structures by a Rietveld-type refinement of the atomic coordinates. Windows 9x/NT platform.
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.