FOX, Current State and Possibilities

FOX (Free Objects for Xtallography) is a computer program for solving crystal structures of all types of compounds using the powder data (but also the single crystal data) measured using X-ray, neutron and electron diffraction. It works in direct space using the reversed Monte Carlo algorithm of glo...

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Bibliographic Details
Published in:Crystals (Basel) 2017-10, Vol.7 (10), p.322
Main Authors: Cerny, Radovan, Favre-Nicolin, Vincent, Rohlicek, Jan, Husak, Michal
Format: Article
Language:English
Subjects:
Computer simulation
Crystal structure
crystal structure solution
Diffraction
Electron diffraction
global optimization
Life Sciences
Pattern analysis
powder diffraction
Reversed Monte Carlo
simulated annealing
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Description
Summary:FOX (Free Objects for Xtallography) is a computer program for solving crystal structures of all types of compounds using the powder data (but also the single crystal data) measured using X-ray, neutron and electron diffraction. It works in direct space using the reversed Monte Carlo algorithm of global optimization. Since its release fifteen years ago, it has developed into a powerful tool, simplifying the powder pattern analysis starting from the background determination, indexing and space group selection over the structure modelling using various pre-programmed structural fragments up to the validation of the proposed structural model.
ISSN:2073-4352
2073-4352
DOI:10.3390/cryst7100322