Welcome to NetSci's
List of Crystallography Software

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The Software Section of NetSci is accessed by hundreds of scientists every week. Our goal is to make this resource as comprehensive as possible. If your software program is not included, please send e-mail with a brief description, the categories under which your program should appear, the platforms supported, and contact information.

For programs currently listed in NetSci, please check the table and description and notify us of any changes or additions.

[ A, B, C ] -- [ D, E, F ] -- [ G, H, I ] -- [ J, K, L ]
[ M, N, O ] -- [ P, Q, R ] -- [ S, T, U ] --
[ V, W ] -- [ X, Y, Z]




--- A, B, C ---

 

ABSEN A PC-based program for listing systematic absences and space-group determination.





 

ABSORB - Brennan-Cowan X-ray absorption, reflection and dispersion calculation. Calculates f' and f'' based on theoretical work of Cromer and Liberman calculates Rayleigh and Compton cross-section based on McMaster.





 

Absorbtion package SSRL Fortran package for calculating absorption for X-Rays





 

Alscript program for formatting multiple sequences alignments





 

Amas Automatic analysis of multiple protein sequence alignments.





 

Amps Multiple protein sequence alignment and flexible pattern matching programs.





 

ARITVE is a program for modeling amorphous mean tridimensional structure by a Rietveld-type approach (refining atomic coordinates against neutron or/and X-ray interference functions). It is a freeware. FORTRAN sources are available for DEC-ALPHA-AXP running VMS. Located at URL : ftp://aviion.univ-lemans.fr/pub/fluorlab/aritve.html. There also is available an example data set of a compendium of works related to ab initio structure determination from powder diffraction data.





 

Assp SGI program for multiple sequence alignment. Estimates the lower limit in accuracy one should expect for a perfect consensus secondary structure prediction.





 

AXES Program for X-ray powder diffraction data evaluation that is specially designed for peak-shape analysis and data preparation for Rietveld refinement in connection with the FULLPROF program.





 

Benchmark for Crystallography by the San Diego Supercomputing center.





 

The Biological Macromolecular Crystallization Database provides a large set of experimental protocols for crystallization conditions of over 14,370 crystals.





 

BREADTH A PC-based program for powder line broadening analysis





 

C2*X-GEN processes X-ray diffraction data for macromolecular X-ray crystallography. You can take input from multiple detectors and rapidly index and clean up the data - making it suitable for input to refinement packages such as X-PLOR.





 

Camel Jockey - absorption correction programs





 

Ca.R.Ine is a crystallography program for Mac and Windows. Includes 2D and 3D visualization, stereographic projection and more. CaRIne is available from the official CaRine Crystallography Distributor Worldwide.

Lionel Mochamps
1 Bloomfield Street
South Coogee NSW 2034
Australia
www.materials-science-software.com
info@materials-science-software.com




 

CCP4 (Collaborative Computational Project). An integrated suite of nearly 100 programs for protein crystallography. Application areas include data processing, scaling, Patterson search and refinement, molecular replacement, structure refinement, phasing and more. The programs can be obtained via anonymous FTP from gserv1.dl.ac.uk:pub/ccp4. Contact:

David Love
Daresburry Laboratory (SERC)
Keckwick Lane
Warrington WA4 4AD
Great Britain
Tel: +44 925 603530
Fax: +44 925 603100
E-mail: info-server@daresbury.ac.uk




 

CCP14 (Collaborative Computational Project). An integrated suite of programs for protein crystallography.





 

CHAIN is a computer graphics program designed to fit atomic coordinates to electron density maps. Features include ability to use multiple coordinate files, regulation of coordinates, a selection of display modes, plotting capabilities and a scripting language. Contact: Andrew Shraff, Howard Hughes Medical Institute, One Baylor Plaza, Houston, TX 77030 USA; Tel: 713-798-6563, Fax: 713-797-6718





 

CrystalDesigner is a tool for building, studying and visualizing all kinds of crystal structures. It is easy to use and is ideal for both teaching and scientific studies. A crystal structure may be viewed as a unit cell or multiples of it; as a plane with a user defined thickness or by coordination around a selected atom within a user defined ratio. Additional information can be found on the CrystalDesigner homepage.





 

CrystalDiffract is user-friendly, elegant program for understanding and visualizing x-ray and neutron powder diffraction patterns from crystals.





 

Crystallographica is a new software toolkit which provides the complete environment for crystallography. Microsoft Windows interface, Pascal interpreter (specially extended with hundreds of building block crystallograpic routines). Available from:

Oxford Cryosystems
3 Blenheim Office Park
Long Hanborough
Oxon OX8 8LN, UK
Tel +44 (0)1993 883488
Fax +44 (0)1993 883988
web site (free demo version) at http://www.demon.co.uk/oxcryo.





 

CrystalMaker is an award-winning PC/Mac program for building, displaying and manipulating all kinds of crystal and molecular structures - with real-time photo-realistic graphics and "out-of-the-screen" 3D display.





 

CSD Crystal Structure Determination package (CSD) is a MS-DOS and Windows-based program for crystal structure treatment using X-ray/neutron experimental data from either powder or single crystal.





 

Crystal Studio is a comprehensive Windows 95/98/NT software package for crystallography. It creates interactive photo-realistic 3D crystal structures and their plane atomic arragement views in stunning colors and 3D realism. It also plots interactive powder XRD patterns, zone axis electron diffraction patterns and stereographic projections. Powered with a crystallographic database, it lets you create stunning 3D crystal structures and their diffraction patterns in just a few mouse clicks. Free demonstration version are available for download.

Crystal Studio is a Windows 95/98/NT software for crystallography developed by CrystalSoft Corp., our home page is at;

http://www.crystalsoftcorp.com/

Features list, gallery of images created and free demonstration version are available from the web site. Contact details are as follows:

CrystalSoft Corp.
PO Box W11, Westfield
Parramatta, NSW 2150
Australia
Tel: +61 2 9793 2321
Fax: +61 2 9793 2324
e-mail: info@crystalsoftcorp.com




 

CSECM VMRL/browser tool which can be used to study the symmetry aspects of space groups.





--- D, E, F ---





 

Datasqueeze is a graphical interface for analyzing data from 2D x-ray detectors (image plate, CCD, wire). The data are represented as a false color image. The program provides facilities for pixel-by- pixel examination of the raw data, re-centering and calibrating the image, correcting for detector tilt relative to the incident beam, producing x-y plots of intensity versus Q (the momentum transfer), 2-theta, Qx, Qy, chi, as a Porod or Guinier plot, or along an arbitrary line across the image, saving the image in multiple graphics formats, saving the x-y data as an ascii file, and adding or subtracting multiple data files. The x-y data extracted from the 2D images can be least-squares fits to a variety of functions.

Datasqueeze runs on multiple platforms, including Windows, Linux, and Macintosh OS X. Datasqueeze is 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. Datasqueeze is not well suited for extracting intensities from many sharp Bragg peaks in a single- crystal diffraction type experiment (although it has been used to extract information about pixel statistics in such images).

Datasqueeze is available as a free download for a trial period of 10 days; after that it costs $100US with a 50% discount for academic users.





 

DIFRAC Single-Crystal Diffractometer Output-Conversion





 

DISCUS - Diffuse Scattering and Defect-structure simulation.





 

DRAWCRYS is a set of programs which are based on modifications of the old Oak Ridge crystallographic program ORFEE. Included is the ORFEE source code and the complete instruction manual. There is also a complete OFREE input file based on cytidylic acid. This is called CYTIDYL.ORF. To make sure ORFEE is working, a test output file called CYTIDYL.OUT is also included. There is a brief description of the program in a README file.

The programs are found at ftp://ccl/osc.edu/pub/chemistry/software/SOURCES/FORTRAN/drawcrys

In this directory there are seven files. The FORTRAN code for the program is called DRAWCRYS.FOR. A complied version of this program is DRAWCRYS. This was complied by MS FORTRAN Powerstation.





 

DRXWin Windows-based graphical and Analytical Tools for XRD Powder Patterns. Works with files from several diffractometers. DRXWin is provided by Dr. Vicent Primo Martin at the Max-Planck-Institut fur Festkorperforschung, Heisenbergstrasse, 1 D-70569, Stuttgart, Germany. An FTP mirror at the CCP14 site is also available at http://www.dl.ac.uk/CCP/CCP14/ccp/web-mirrors/drxwin/drxwin/





 

DS 4-circle Diffractometer Simulation
ftp://indy.polymer.hokudai.ac.jp/pub





 

Equiv allows for the analysis and management of data collections from X-ray single crystal diffractometry (namely, a generally large set of hkl indices, together with the corresponding diffraction intensities, or structure factor, and standard deviations). It is particularly useful for high symmetry systems, where a checking of the intensities of the equivalent reflections is a good and fast way of estimating the quality of the data collected. Since the publication of the release 1.0 of the program (Prencipe M. (1998). J. Appl. Cryst. , 31, 109), a number of upgrades have been done and a new graphical interface has been developed. Both Linux/Unix and Windows versions can be freely downloaded at the site http://www.prencipe.net/nuova_cartella/equiv.html. Full documentation and installation instructions are provided with the package.

Mauro Prencipe
Dept. of Mineralogical and Petrological Sciences
Univ. of Torino
Via Valperga Caluso 35
10125 Torino - Italy
e-mail: mauro.prencipe@unito.it




 

ETH Crystallography - software distribution center





 

FlexCryst is a program package for Crystal Structure Prediction, Crystal Structure Determination, and Estimation of Sublimation energy.





 

FRODO is a molecular graphics program for crystallography applications. It has been replaced by a newer version of the program, TURBO FRODO. For more information, contact:

AFMB - CNRS
31 Chemin Joseph Aiguier
13402, Marseille Cx 20
France
Fax : (+33) 4.91.16.45.36




 

FRODO/Tom is a freeware (for academics only) version of Frodo.





--- G, H, I ---





--- J, K, L ---

 

Latticepatch is an interactive graphics program used by crystallographers to evaluate data collection strategies for area detector X-ray diffraction studies. Using Latticepatch, a crystallographer can visualize how rotation of the crystal will spread reflected X-radiation across the surface of an area detector. Using the crystal's symmetry characteristics, its orientation in the lab frame and the crystal-to-detector distance, Latticepatch helps the crystallographer to collect the unique data most efficiently. The program runs on Silicon Graphics 4D series workstations. Contact:

Alexandra Klinger
Department of Biochemistry
Health Sciences Center
Box 440
Charlottesvile, VA 22920 USA
Tel: 804-924-1943
Fax: 804-924-5069
E-mail: alk2p@virginia.edu





 

LeoCrystal is an application for performing modeling of reaction on the surface of crystal for educational and research purposes. With it help one can estimate influence of different parameters of the structure elements of crystals on topology and kinetic of the crystallization. Because process of crystal growth is present in practically all major technology processes, in depth understanding of all its complexities is essential necessity for all material scientists.

Download: http://www.leokrut.com/LeoCrystal.zip
Detail description: http://www.leokrut.com/LeoCrystal.html
Platform - all windows OC beginning Win95.

Contact information

Dr. Leonid Sakharov
34 Hamilton Rd., #310
Arlington, MA 02474
(781) 646-4048
http://www.leokrut.com
LeonidSakh@aol.com
Lsakharov@leokrut.com




--- M, N, O ---

 

MULTAN88 is an analysis and visualization program available from Molecular Structure Corporation.





 

O is a molecular graphics program for protein crystallographers. The program is available from:

T. Alwyn Jones
Blueberry Hill
Dalby, S-75591
Uppsala
Sweden
Tel: +46-18-174982
Fax: +46-18-536971
E-mail: alwyn@xray.bmc.uu.se




 

ORTEP ORTEP III, the Oak Ridge Thermal Ellipsoid Plot Program for Crystal Structure Illustration





--- P, Q, R ---

 

PCPDFWIN is Windows® based retrieval/display software for accessing records from the ICDD Powder Diffraction Database, known as the PDF-2. Release 1998 now includes 115,000 compounds, of which 20,000 are organic and 95,000 inorganic; locating an individual pattern by scrolling through a database of this size would be very difficult. PCPDFWIN provides a high degree of flexibility and control in the design of search schemes so that only the most relevant entries need to be examined by the user. Complex searches of the PDF-2 may be carried out by combining Boolean operators and chemical and physical properties, elemental and crystallographic information, compound names, subfiles, literature references, and/or strong lines.

A FREE version of PCPDFWIN (which allows full functionality of the search/retrieval software within Set 31 of PDF-2 only) is available from the ICDD ftp site - ftp://www.icdd.com/PDF31/ - a self extracting executable. The program is made available by

ICDD - International Centre for Diffraction Data
12 Campus Boulevard
Newtown Square, PA, 19073
ph : (610)325-9814
fax: (610)325-9823
e-mail: info@icdd.com
URL: http://www.icdd.com




 

PCSIWIN is a Windows® based computer program designed to provide the functionality of the Hanawalt and Fink Search Manuals for accessing records from the ICDD Powder Diffraction Database. Data input accomodates d/I pairs for up to 40 lines. If the wavelength is specified 2theta/I pairs can be used. The user can customize the size of the database by using filters for subfiles, chemistry, and number of elements. An automatic history function keeps track of results from previous sessions. The software is available from:

ICDD - International Centre for Diffraction Data
12 Campus Boulevard
Newtown Square, PA, 19073
ph : (610)325-9814
fax: (610)325-9823
e-mail: info@icdd.com
URL: http://www.icdd.com




 

PowderCell, a development based on the DOS program POWDER CELL, runs under Windows. The aim of this program is the intuitive generation of initial structure models to use them in refinement procedures, e.g. in so called Rietveld programs.

Contact:

Dr. Gert Nolze
Federal Institute for Material Research and Testing Lab. V.13
Unter den Eichen 87
12205 Berlin
Tel: +49 30 81043109
Fax: +49 30 81043187





 

QUEST a data analysis and retrieval system for the Cambridge Structural Database of small molecule organics and organometallics. It allows the user to design and specify a query which is then used to interrogate the database. The database is searched sequentially until the program locates a CSD entry which matches the search criteria. Contact:

Frank Allen
Cambridge Crystallographic Data Centre
University Chemical Laboratory
Lensfield Road
Cambridge CB1 2EW, U.K.
Tel: +44-223-336408
Fax: +44-223-336033
E-mail: software@crystallography.chemistry.cambridge.ac.uk





 

QuickPDB Sequence/Structure Search and Display. Programs are used to find a structure in the Brookhaven PDB based upon a text or sequence search and then to render that structure with the ability to mark up fragments in the sequence and see them accordingly in structure view.





 

Renex is diffraction patterns editor and analyzer with "WYSIWYG" approach. It has been designed to works with overlapped peaks and "non-ideal" or "noisy" patterns. Renex works with any angle-dispersive X-Ray and Neutron Powder diffraction patterns files. It is a shareware. Platforms include Windows 95/98/NT. Additional information on Renex is available from: http://www.chat.ru/~meola





--- S, T, U ---





SingleCrystal is software for simulating diffraction patterns from single crystals, visualization of diffraction space and displaying stereographic projections of lattice planes.





 

SnB (Shake-and-Bake) implements the Shake-and-Bake method of crystal structure determination. This is a direct methods phasing algorithm which alternates refinement in reciprocal space with density modification in real space to reduce the value of the Minimal Function. Contact:

Russ Miller or Charles M. Weeks
Dept.of Molecular Biophysics
Hauptman-Woodward Medical Research Inst.
73 High Street
Buffalo, NY 14203
Tel: 716-856-9600
Fax: 716-852-6086
E-mail: snb-request@hwi.buffalo.edu.





 

SIR92 is a program for the automatic solution of crystal structures by direct methods.





 

SIRPOW.92 is a program for the automatic solution of crystal structures by direct methods optimized for powder data.





 

teXsan crystallographic software package contains a comprehensive set of algorithms for the analysis of small molecule single crystal X-ray data. The suite of programs is unified under a user-friendly graphical user interface (GUI). Modules include:

  • bioteX, an area detector processing software. The new bioteX program suite facilitates the collection, processing and interpretation of data from the Rigaku R-AXIS Imaging Plate Area Detector and MSC CCD detector. The suite of programs is unified under a user-friendly OSF/Motif based graphical user interface (GUI).
  • SQUASH, a tool for phase refinement and extension on large structures. The starting point is a set of native structure factors to some resolution, and estimated phases and figures of merit for some subset of the phases. The result is a set of improved phases and figures of merit for the whole data set.

TeXsan is available from:

Molecular Structure Corporation
3200 Research Forest Drive
The Woodlands, TX 77381
Tel: (713) 363-1033
FAX: (713) 364-3628





 

TOPOS 3.2 is a program package for multipurpose geometrical and topological analysis of crystal structures. It provides the working with crystal structure databases and the calculation of the geometrical and topological characteristics of crystal structures in these databases. TOPOS 3.2 is an integrated interactive shell including database management system (DBMS), which allows one to edit, search and retrieve crystal structure information, and a number of applied programs integrated into DBMS. The version 3.2 includes seven applied programs.

The homepage of the TOPOS program package for multipurpose geometrical and topological analysis of crystal structures is supported by:

Prof. Vladislav A. Blatov
Samara State University
Ac. Pavlov St. 1
Samara 443011
Russia
Phone: 7(8462)345445
FAX: 7(8462)345417
Email: blatov@ssu.samara.ru




--- V, W ---





--- X, Y, Z ---

 

X-AUTOFIT provides interactive automated tools for de novo carbon alpha tracing into electron density maps. Available from Accelrys as a part of the QUANTA environment.





 

X-BUILD is designed for model building molecular coordinates into electron density and is closely linked with X-AUTOFIT. Interactive automated tools help you to significantly speed up the process of fitting your electron density map. Available from Accelrys as a part of the QUANTA environment.





 

X-PLOR integrates nuclear magnetic resonance data and and X-ray crystallographic diffraction data with molecular mechanics, dynamics, and energy minimization to aid in the solution of three-dimensional molecular structures. You can accelerate the structure determination process for biological macromolecules including proteins, nucleic acids, and protein-ligand complexes. Available from Accelrys as a part of the QUANTA environment.





X-PLOR/Refine is an X-ray structure determination program that integrates crystallographic diffraction data with molecular mechanics, dynamics, and energy minimization to aid in the solution of three-dimensional structures. Available from Accelrys as a part of the Insight II environment.





 

Xsight integrates all of the major computational techniques for macromolecular crystallography. You can analyze and interpret X-ray data, build models of protein structures and relate them to electron density, refine structure against X-ray data, analyze structures for symmetry, and visualize and validate structure. Available from Accelrys as a part of the Insight II environment.





 

X-SOLVATE automatically places water molecules into electron density maps. Available from Accelrys as a part of the QUANTA environment.





X-PLOR GUI Graphic User Interface is used to edit, submit and monitor X-PLOR jobs via Web forms.





 

Xtal is a package for structure resolution. Reequires the use of the Ratmac Fortran preprocessor





 

Xtaldraw is Windows-based interactive computer graphics program that displays and manipulates ball and stick, polyhedral and thermal ellipsoid colored drawings of any crystal structure or molecule, and render a diffraction pattern for X-ray, energy dispersive, or neutron radiation. It also has the capacity to compute geometrical parameters and a TLS modelling of the rigid-body thermal motion of polyhedral groups. It can be configured to link seamlessly to the American Mineralogist Crystal Structure Database, a website containing thousands of crystal structures of major interest to the mineralogical community. The database is located at: http://rruff.geo.arizona.edu/AMS/amcsd.php





 

XtalView - a macromolecular display and rendering package



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