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[sdpd] RIET: Updated software and publication list for Charge Flipping
Updates below from the lastpost:
VESTA (Visualization for Electronic and STructural Analysis)
by Koichi Momma and Fujio Izumi :
Can input the *.xplor output from Superflip and delete
the negative isosurfaces instantly to see only positive ones.
http://www.geocities.jp/kmo_mma/crystal/en/vesta.html
---
Papers:
Topas related:
A charge-flipping algorithm incorporating the tangent formula for
solving difficult structures: Acta Cryst. (2007). A63, 400-406
A. A. Coelho
SUPERFLIP - a computer program for the solution of crystal structures by
charge flipping in arbitrary dimensions: J. Appl. Cryst. (2007). 40, 786-790
L. Palatinus and G. Chapuis
-----------------------------------
For those who have not seen it yet: in demonstrating the Charge
Flipping strucure solution algorithm of Oszlanyi and Suto
[Acta Cryst. (2004), A60, 134-141; Acta Cryst. (2005). A61, 147-152],
there is a marvellous Java applet written by Nicolas Schoeni and Gervais
Chapuis at:
http://escher.epfl.ch/flip/
It can also be downloaded as a standalone file:
http://escher.epfl.ch/flip/flip.jar
Solving the [2D] structure seems quite magical.
Via David Watkin:
Create a simple molecule - chlorobenzene - and it will recover it very
quickly. Create something with pseudo-symmetry, and it struggles. Fiddle
with the boxes in the middle pane, and sometimes it works. Even more
intriguing, clear the partial solution and simply start the charge
flipping again, and because the start is random, it may work.
----------
Charge Flipping is implemented within:
Superflip by Lukas Palatinus and Gervais Chapuis
http://superspace.epfl.ch/superflip/
Some example files single crystal and powder at:
http://superspace.epfl.ch/superflip/examples.html
Superflip is a computer program for application of the charge-flipping
algorithm to structure solution of crystal structures from diffraction
data. Superflip works in arbitrary dimension and can be therefore used
for solution of normal periodic structures, modulated structures and
also quasicrystals.
SUPERFLIP - a computer program for the solution of crystal structures by
charge flipping in arbitrary dimensions: J. Appl. Cryst. (2007). 40, 786-790
L. Palatinus and G. Chapuis
---
Ton Spek's Platon/System S (titled as Flipper):
http://www.cryst.chem.uu.nl/platon/
ftp://xraysoft.chem.uu.nl/pub
-----
The latest distribution of the Crystals single crystal suite (1 July
2007) has a link to Superflip provided by Arie van der Lee
http://www.xtl.ox.ac.uk/download.html
- put the superflip Windows executable in the c:\wincrys directory
- make sure c:\wincrys is in the path statement
- read Superflip manual for options (if tweaking the superflip file):
http://superspace.epfl.ch/superflip/download/superflip_user_manual.pdf
- then accessible via Crystals menu: Solve, Superflip
----
Ab-initio package MDI-RUBY from Materials Data (powder diffraction data)
http://www.materialsdata.com/products.htm
----
Bruker Topas/ Topas Academic by Alan Coelho
(powder diffraction and single crystal)
http://members.optusnet.com.au/~alancoelho/
A charge-flipping algorithm incorporating the tangent formula for
solving difficult structures: Acta Cryst. (2007). A63, 400-406
A. A. Coelho
----
VESTA (Visualization for Electronic and STructural Analysis)
by Koichi Momma and Fujio Izumi :
Can input the *.xplor output from Superflip and delete
the negative isosurfaces instantly to see only positive ones.
http://www.geocities.jp/kmo_mma/crystal/en/vesta.html
---------------------------
TEACHING TEXT/ARTICLES related to Charge Flipping (more additions welcome)
Structure solution of real materials: Charge flipping can help
- commentary by Simon J. L. Billinge, Michigan State University
http://www.condmatjournalclub.org/wp-content/uploads/2007/06/jccm_june07_01.pdf
---------------------------
Recent article on Charge Flipping and powder diffraction data:
Charge flipping on powder diffraction data:
Baerlocher Ch., McCusker L. B., Palatinus L. (2007),
Z. Kristallogr. 222(2), 47-53
Ab initio phasing of X-ray powder diffraction patterns by charge flipping,
Jinsong Wu, Kurt Leinenweber, John C. H. Spence and Michael O'Keeffe
Nature Materials 5, 647 (2006)
Lachlan.
-----------------------
Lachlan M. D. Cranswick
Contact outside working hours /
Coordonnees en dehors des heures de travail:
NEW E-mail / courriel: lc *at* bluehaze.com.au
Home Tel: (613) 584-4226 ; Cell/mobile: (613) 401-6254
WWW: http://lachlan.bluehaze.com.au/
P.O. Box 2057, Deep River, Ontario, Canada, K0J 1P0
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