CCP14 Homepage - Single Crystal and Powder Diffraction - Methods, Problems and Solutions - Available Software for High Q Powder Diffraction Analysis for PDF/Local Order Determination

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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] | [Canadian CCP14 Mirror] | [US CCP14 Mirror] | [Australian CCP14 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] | [Canadian CCP14 Mirror] | [US CCP14 Mirror] | [Australian CCP14 Mirror]

Structure of nanocrystals by the Atomic Pair Distribution Function Technique: A case study of K-Li-Mn-O-I - by M. Gateshki and V. Petkov
- Webpage at http://www.phy.cmich.edu/people/petkov/nano.html

Software via the Billinge Group
- PDFgetX2 (GUI driven user friendly program to obtain the atomic pair distribution function (PDF))
  - Contact(s): Xiangyun Qiu, Jeroen Thompson, Simon Billinge
  - Webpage at http://www.pa.msu.edu/cmp/billinge-group/programs/PDFgetX2/
- PDFgetX (X-rays)
  - Contact(s): Kyoung Jeong (jeong@pa.msu.edu), Jeroen Thompson (thomp259@pilot.msu.edu).
  - Webpage at http://www.pa.msu.edu/cmp/billinge-group/programs/PDFgetX/
- Xnpdf (Neutrons)
  - Contact(s): P.F.Peterson, S.J.L.Billinge
  - Webpage at http://www.pa.msu.edu/cmp/billinge-group/programs/PDFgetN/
- DISCUS (DIffuse SCattering and defect strUcture Simulation)
  - Contact(s): R.B. Neder & T. Proffen
  - Webpage at http://www.pa.msu.edu/cmp/billinge-group/discus/discus.html
- PDFFIT (Pair Distribution Function FITting Program)
  - Contact(s): by TH. PROFFEN & S.J.L. BILLINGE
  - Webpage at http://www.pa.msu.edu/cmp/billinge-group/programs/discus/pdffit.html
- 'Diffuse' software
  - Webpage at http://www.pa.msu.edu/cmp/billinge-group/discus/diffuse.html
- From raw data to PDF Workshop
  - Webpage at http://www.pa.msu.edu/~proffen/pdf-workshop/data.html

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/
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