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FIDDLE. Simultaneous Indexing and Structure Solution from Powder Diffraction Data using a Genetic Algorithm and Correlation Functions
preprintsubmitted on 06.03.2019, 13:25 and posted on 07.03.2019, 14:28 by Carmen Guguta, Jan M.M. Smits, Rene de Gelder
A method for the determination of crystal structures from powder diffraction data is presented that circumvents the difficulties associated with separate indexing. For the simultaneous optimization of the parameters that describe a crystal structure a genetic algorithm is used together with a pattern matching technique based on auto and cross correlation functions.