Some other useful programs

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SHELX GUI Interfaces

X-Seed

Entered: Thu Sep 7 12:42:00 EDT 2000
Operating systems: Windows.
Type: Binary.
Distribution: Commercial
Application fields: Structure determination.
Bibliography: J. Appl. Cryst. (1999),32, 837-838
Description: X-Seed is a 32-bit Windows (95/98/NT) program for X-Ray crystallographers. It is primarily intended as a graphical interface to the SHELX-97 program suite, but performs many other useful functions too.
References: http://www.lbarbour.com/xseed/

WinGX

Entered: Fri May 12 9:42:05 DFT 2000
Operating systems: Windows.
Type: Binary.
Distribution: Free academic
Application fields: Structure determination.
Bibliography: J. Appl. Cryst. (1999),32, 837-838
Description: 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 publically available crystallographic programs. Interfaces to other popular programs such as SHELXL-97 and SIR-97
References: http://www.chem.gla.ac.uk/~louis/wingx

Oscail

Entered: Wed May 13 9:48:23 DFT 1998
Operating systems: Windows.
Type: Binary.
Languages: Fortran.
Distribution: Free academic
Application fields: Structure determination.
Description: Oscail acts like a shell program setting the Jobname and Current directory and running any of ABSEN, GENINS,SHELXS-86, SHELXS-97, SHELXL-97-2, ORTEX6f. RASTEP and RENDER have now been added to the system and rendered pictures are produced from the same view position as in ORTEX. Oscail returns when any of the programs terminate. Oscail requires WIN95 or NT 4.0 and version 6f of software from Galway crystallography.
References: http://www.ucg.ie/cryst/oscail.htm

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Complete Packages

Xtal

Entered: Thu Mar 30 10:21:10 DFT 2000
Operating systems: Unix, Irix, Windows, OSF1, Linux, .
Type: Binary.
Languages: Fortran, tcl/tk.
Distribution: Free
Application fields: Chemistry.
Description: Package of 60 programs oriented towards small molecule automated structure solution, refinement, visualization, preparing publication quality tables and ORTEPs, CIF reading and writing. Additional leanings towards high precision charge density work - atomic charge calculations, contour and electric field maps +powder pattern calculation and visualization
References: http://www.crystal.uwa.edu.au/Crystal/xtal/

Crystals

Entered: Fri Oct 1 12:11:54 DFT 1999
Operating systems: Irix, MacOS, Windows, Linux.
Type: Binary.
Distribution: Free
Application fields: Structure.
Description: The Crystals system consists of Crystals and Cameron and specially recompiled versions of SIR92 and SHELXS. SIR and SHELXS provide the direct methods. Crystals and Cameron provide everything else including absorption correctionsdata reduction , powerful atomic and structural parameter editor, hydrogen atom placement, graphical model of the structure, sophisticated refinement with constraints and restraints, various weighting schemes for Fobs, analysis of residuals, fourier maps and contour plots, publication tables and cifs colour thermal ellipsoid plots
References: http://www.xtl.ox.ac.uk/crystals.html

Jana98

Entered: Fri May 2 8:57:13 DFT 1997
Operating systems: Unix, HPUX, Irix, AIX, Solaris, Windows, VMS.
Type: Source.
Languages: Fortran, C.
Distribution: Free
Application fields: Structure determination.
Description: Crystallographic computing system for ordinary and modulated structures.
References: http://www-xray.fzu.cz/jana/jana.html

CAOS

Entered: Fri Jun 11 17:01:05 DFT 1999
Operating systems: HPUX, Windows, VMS.
Type: Binary.
Distribution: Free
Application fields: Structure determination.
Description: Caos covers most of the crystallographic calculation: data reduction, intensity statistics, Fourier and Patterson synthesis, automatic Patterson solution, peaks interpretation, structure factor and least squares calculation with user defined blocked matrix, geometrical calculation, molecular display, publication tables, CIF files.
References: http://www.isc.mlib.cnr.it/caos/, http://www.ccp14.ac.uk/ccp/web-mirrors/caos/caos/

CCSL

Entered: Sat Apr 8 18:04:24 DFT 2000
Operating systems: Unix, MacOS, Windows, VMS, .
Type: Source.
Languages: Fortran.
Distribution: Free
Application fields: Diffraction, Minerals, Mathematics, Materials Science, Powder, Structure, Scattering, Structure determination, Topology, symmetry.
Description: The Cambridge Crystallography Subroutine Library is a collection of many Fortran routines which will allow you to tailor your own application to do just about everything in crystallography.
References: http://www.ill.fr/dif/ccsl/

GSAS

Entered: Mon Jun 26 8:41:23 DFT 2000
Operating systems: HPUX, Irix, Windows, Linux, VMS.
Type: Binary.
Distribution: Free
Application fields: Minerals, Structure determination.
Description: Comprehensive system for the refinement of structural models to both x-ray and neutron diffraction data. The GSAS package can be used with both single-crystal and powder diffraction data (Rietveld analysis), even both simultaneously. Neutron data can be either from single-wavelength (reactor-based) instruments, or for those a bit more masochistic, time-of-flight instrumentation.
References: http://www.ncnr.nist.gov/programs/crystallography/software/gsas.html

SDP for Windows

Entered: Sun Apr 25 10:08:36 DFT 1999
Operating systems: Windows.
Type: Binary.
Languages: Fortran.
Distribution: Commercial
Application fields: Structure determination.
Description: Complete crystallographic software package for small molecule structures, including data reduction, structure solution and refinement, calculation of derived parameters, real-time interactive graphics, presentation graphics and preparation of text and tables for publication. Windows 3.1, Windows 95 and Windows 98.
References: http://www.bafrenz.com

TeXsan

Entered: Mon Jan 27 10:56:01 NFT 1997
Operating systems: Windows.
Distribution: Commercial
Application fields: Chemistry, Structure determination.
Description: From data processing to structure solution, modeling, refinement
References: Crystallographic Software: teXsan for Windows

CSD

Entered: Fri Nov 15 17:38:51 NFT 1996
Operating systems: Windows.
Distribution: Commercial?
Application fields: Structure determination.
Description: Crystal Structure Determination package (CSD/WinCSD) is a program package for crystal structure treatment using X-ray/synchrotron/neutron experimental data from either powder or single crystal.
References: http://imr.chem.binghamton.edu/zavalij/CSD.html

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Viewing/Drawing/Plotting Programs

Mercury

Description: This FREE program is very useful to display packing and hydrogen bondings.
References: http://www.ccdc.cam.ac.uk/mercury/

Ortep-3 for Windows

Entered: Mon Mar 17 8:23:30 NFT 1997
Operating systems: Windows.
Type: Binary.
Distribution: Free academic
Application fields: Graphics, visualization, virtual reality.
Bibliography: L. J. Farrugia, J. Appl. Cryst. 1997 (in press)
Description: Ortep-3 for Windows is a GUI based version of ORTEP-III, with several extra facilities including mouse labelling and facilities for directly reading SHELX, CIF, CSD-FDAT, CRYSTALS, GX, SPF formats.
References: http://www.chem.gla.ac.uk/~louis/ortep3/

ORTEP

Entered: Tue Feb 8 10:00:30 NFT 2000
Operating systems: MacOS, Windows, Linux.
Languages: Fortran.
Distribution: Free
Application fields: Graphics, visualization, virtual reality, Structure determination.
Description: ORTEP III, the Oak Ridge Thermal Ellipsoid Plot for drawing crystal structure illustrations. Ball-and-stick type illustrations of a quality suitable for publication are produced with either spheres or thermal-motion probability ellipsoids, derived from anisotropic temperature factor parameters, on the atomic sites.
References: http://www.ornl.gov/ortep/ortep.html , http://tutor.oc.chemie.tu-darmstadt.de/~martin/ortep.html

ORTEX

Entered: Mon Sep 6 9:48:32 DFT 1999
Operating systems: Windows.
Distribution: Free academic
Application fields: Structure determination.
Description: Study and display of crystal structures, thermal ellipsoid plots, mouse based interactive editing of Shelx files with auto atom sort. RASTEP and 0RENDER have 0been added to the system giving realistic rendered 3D pictures from the same view as ORTEX direct from Shelx.INS files.
References: http://www.nuigalway.ie/cryst/ , http://ccp14.sims.nrc.ca/ccp/web-mirrors/ortex/cryst/index.html , ftp://ftp.minerals.csiro.au/pub/xtallography/ccp14/ccp/web-mirrors/ortex/cryst/index.html

MarchingCubeELD

Entered: Mon Feb 28 9:00:40 NFT 2000
Operating systems: Windows.
Type: Binary.
Languages: C++, Visual Basic .
Distribution: Free
Application fields: Graphics, visualization, virtual reality, Modelling, Structure determination, Teaching.
Description: 3D and 2D electron density visualization program based on HW OpenGL accelerated graphic. Can be used together with CRYSTALS structure determination package or SHELX via the WinGX interface. Works with stereoscopic displays and devices.
References: http://mysak.umbr.cas.cz/~husakm/Public/MarchingCubeELD/MarchingCubeELD.htm

ZORTEP

Entered: Mon Jan 6 13:31:01 NFT 1997
Operating systems: Windows, Irix.
Distribution: Free
Application fields: Chemistry, Structure determination.
Description: Graphical program for the manipulation of small structures.
References: http://www-old.lmcp.jussieu.fr/sincris-top/logiciel/xpma

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Other Programs

PLATON97 for Windows

Entered: Fri Oct 17 9:07:53 DFT 1997
Operating systems: Windows.
Type: Binary.
Languages: Fortran.
Distribution: Free academic
Application fields: Structure determination.
Description: Compiled MS-Windows (3.1x, 95 and NT) versions of PLATON97 (written by Ton Spek) are available. These have all the facilities of the UNIX Workstation versions. The program reads a number of file formats including SHELX, CIF ,CSD-FDAT and performs geometrical and other calculations on the crystallographic data.
References: http://www.chem.gla.ac.uk/~louis/platon97

SHELX-97

Entered: Fri Jun 5 10:45:26 DFT 1998
Operating systems: Unix, Windows, VMS, .
Languages: Fortran.
Distribution: Free academic
Application fields: Structure determination.
Description: Set of programs for crystal structure determination from single-crystal diffraction data. Runs on all systems including DOS. See also SHELXS for PC versions.
References: http://shelx.uni-ac.gwdg.de/SHELX/

SHELXS

Entered: Fri Jun 5 10:43:18 DFT 1998
Operating systems: Windows.
Type: Binary.
Distribution: Free academic
Application fields: Structure determination.
Description: PC version (DOS and Windows) of the structure solution program SHELXS-86 by G. Sheldrick. Availability is restricted to registered users only. For registration as well as for versions for others systems. see SHELX-97.
References: http://www.ucg.ie/cryst/shelx.htm

SIR92

Entered: Mon Jan 6 13:18:10 NFT 1997
Operating systems: Unix, Windows, VMS.
Type: Source.
Languages: Fortran.
Distribution: Free
Application fields: Structure determination.
Description: Fully automated structure-determination program
References: http://hackberry.chem.niu.edu/ChemistrySoftware/CrystallographyPrograms/SIR92

SIR97

Entered: Mon Feb 9 9:18:18 NFT 1998
Operating systems: Unix, MacOS, Windows, VMS.
Type: Binary.
Distribution: Free academic
Application fields: Structure determination.
Description: SIR97, the evolution of SIR92, is an integrated package of computer programs for the solution and refinement of crystal structures using single crystal data. Many features have been added to this new version.
References: http://www.ba.cnr.it/IRMEC/SirWare_main.html

DIRDIF

Entered: Thu Oct 14 9:20:55 DFT 1999
Operating systems: Unix, Windows, VMS.
Type: Source.
Languages: Fortran.
Distribution: Free academic
Application fields: Structure determination.
Bibliography: http://www.ccp14.ac.uk/tutorial/dirdif/installunix.html
Description: Computer program system for crystal structure determination by Patterson methods and direct methods applied to difference structure factors. Dirdif 99.2 enhancements over Dirdif 96 is that it is more powerful and can handle significant deviations from the correct cell contents.
References: http://www-sci.sci.kun.nl/xtal/documents/software/dirdif.html

OASIS

Entered: Tue May 30 8:10:36 DFT 2000
Operating systems: Unix, MacOS, Windows, VMS, .
Type: Source.
Languages: Fortran.
Distribution: Free
Application fields: Biology, Structure determination.
Bibliography: J. Appl. Cryst. (2000)33,2,980-981
Description: Allows to break the phase ambiguity in One-wavelength Anomalous Scattering or Single Isomorphous Replacement (Substitution) protein data. The phase problem is reduced to a sign problem once the anomalous-scatterer or the replacing-heavy-atom sites are located. Applies a direct method procedure to break the phase ambiguity intrinsic to OAS or SIR data.
References: http://www.dl.ac.uk/CCP/CCP4/dist/html/oasis.html

VOID

Entered: Wed May 24 10:22:14 DFT 2000
Operating systems: Windows.
Type: Binary.
Distribution: Free academic
Application fields: Structure determination.
Bibliography: J. Appl. Cryst. (2000). 33, 993
Description: Provides facilities both for searching for voids, which may be part of the crystal structure or may be due to missing solvent of crystallization, and for their display
References: http://www.nuiGalway.ie/cryst/software.htm