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FIDDLE. Simultaneous Indexing and Structure Solution from Powder Diffraction Data using a Genetic Algorithm and Correlation Functions

07 March 2019, Version 1
Working Paper
This content is a preprint and has not undergone peer review at the time of posting.

Abstract

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.

Keywords

Powder Diffraction
Structure Solution
Global optimization
Genetic algorithms

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Version History

Mar 07, 2019 Version 1

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The content is available under CC BY NC ND 4.0 [opens in a new tab]

DOI

10.26434/chemrxiv.7808351.v1
D O I: 10.26434/chemrxiv.7808351.v1 [opens in a new tab]

Funding

This research was supported by the Technology Foundation STW, applied science division of NWO and the technology program of the Ministry of Economic Affairs.

Author’s competing interest statement

no conflict of interest

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