Collaborative Computational Project Number 14
(CCP14)

For Single Crystal and Powder Diffraction
(Freely Available Crystallographic Software for Students and Academia)

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CCP14

Methods, Problems and Solutions

Available Software for High Q Powder Diffraction Analysis for PDF/Local Order Determination

The CCP14 Homepage is at http://www.ccp14.ac.uk
[Back to Problems and Solutions]
Refer Also: [Powder Data Conversion Software] | [Peak Find/Profiling Software] | [Indexing Software] | [Unit Cell Refinement Software]

Known Freely Available Software (or software still being chased):

Additions/Corrections/Changes Welcome

  • DERB and DERFFT
    • Espinat et al. (1993) J. Appl. Cryst., 26, 368-383
    • Application of the software cided in: Gualtieri and Bellotto (1998) Phys. Chem. Minerals, 25, 442-452.
    • Original VAX Fortran source code Deposited at CCP14 http://www.ccp14.ac.uk/ccp/web-mirrors/derb-derfft/
    • [CCP14 UK Web Mirror] |
    • Thanks to Bernadette Rebours at
      INSTITUT FRANCAIS DU PETROLE IFP 1&4,
      avenue de Bois Préau - 92852
      RUEIL-MALMAISON cedex
      France,
      Web Site : http://www.ifp.fr

  • RAD
    • Cited: V. Petkov "A program for analysis of XRD data from amorphous materials for P/C's" (J. Appl. Cryst. 22, 387, 1989), Petkov et al. Phys. Rev. Lett. 83 (1999) p.4089, Petkov et al. Phys. Rev. Lett. 85 (2000) p.3436.

    • Contact: Valeri Petkov (petkov@pa.msu.edu)

    • RAD, a program for analysis of X-ray diffraction data from amorphous materials for personal computers, FIT, a computer program for decmposition of powder diffraction patterns and profile analysis of pair correlation functions, PEDX: a program for radial-distribution-function analysis of energy-dispersive X-ray diffraction data from disordered materials, IFO: a Program for Image-Reconstruction-Type Calculation of Atomic Distribution Functions for Disordered Materials.

    • Webpage at http://www.pa.msu.edu/~petkov/software.html

    • [CCP14 UK Web Mirror] |
The Billinge Group and the DANSE project

  • PDFgui (Pair Distribution Function Full-Profile Fitting Program)
    • a program for full-profile fitting of the atomic pair distribution function (PDF) derived from x-ray or neutron diffraction data. This is a graphical front end for the PDFfit2 refinement program, with built in graphical and structure visualization capabilities. It is currently in beta release and it is distributed as a part of the DiffPy library.
    • Contact: Simon Billinge
    • Webpage at http://www.diffpy.org

  • PDFfit2
    • a program for full-profile fitting of the atomic pair distribution function (PDF) derived from x-ray or neutron diffraction data. This is a graphical front end for the PDFfit2 refinement program, with built in graphical and structure visualization capabilities. It is currently in beta release and it is distributed as a part of the DiffPy library.
    • Contact: Simon Billinge
    • Webpage at http://www.diffpy.org

  • SEXIE Fortran Source Code and Windows/DOS executables
    • Contact: Bernhard Rupp (rupp1@llnl.gov)
    • "computer program for the calculation of coordination shells and geometries"
    • (Rupp et al. 1992, Comput Phys Commun. 67, 543-546)
    • Home site at ftp://jgiqc.llnl.gov/sexie/
    • [CCP14 UK Web Mirror] |
If you have any queries or comments, please feel free to contact the CCP14