Fyzikální ústav Akademie věd ČR

The computer program Superflip is an implementation of the charge flipping algorithm for solution of the phase problem in crystallography. Its unique feature is the ability to solve structures in arbitrary dimensions, allowing thus for solution of aperiodic structures and quasicrystals. These structures, especially strongly modulated ones, were previously solvable only with great effort or not solvable at all. Availability of the Superflip was thus an important breakthrough in the field of aperiodic crystals. Superflip is also widely used by the crystallographic community for solution of other challenging crystallographic problems like solving of crystal structures from powder or electron diffraction data. It gradually gains acceptance in the field of service crystallography as a tool included in standard crystallographic packages. For this development in particular the author of Superflip, Lukas Palatinus, was awarded in 2009 by Bertaut prize.

Authors: Lukáš Palatinus

References:

L. Palatinus, G. Chapuis, 2007: SUPERFLIP - a computer program for the solution of crystal structures by charge flipping in arbitrary dimensions. J. Appl. Cryst., Vol. 40, pp. 786-790.

Web page of the program Superflip: superflip.fzu.cz

Bertaut prize to Lukáš Palatinus

C. Baerlocher, L.B. McCusker, L. Palatinus, 2007 : Charge flipping combined with histogram matching to solve complex crystal structures from powder diffraction data. Zeitschrift fur Kristallographie, Vol. 222, pp. 47-53.

L. Palatinus, W. Steurer, G. Chapuis, 2007: Extending the charge-flipping method towards structure solution from incomplete data sets. J. Appl. Cryst., Vol. 40, pp. 456-462.

L. Palatinus, A. van der Lee, 2008: Symmetry determination following structure solution in P1. J. Appl. Cryst., Vol. 41, pp. 975-984.

F. Fleischer, T. Weber, S. Deloudi, L. Palatinus, W. Steurer, 2010 : Ab initio structure solution by iterative phase-retrieval methods: performance tests on charge flipping and low-density elimination. J. Appl. Cryst., Vol. 43, pp. 89-100.