Acta Crystallographica Section A

Foundations of Crystallography

Volume 58, Part 4 (July 2002)

research papers

Acta Cryst. (2002). A58, 316-326 [ doi:10.1107/S010876730200510X ]

A maximum-likelihood method for global-optimization-based structure determination from powder diffraction data

A. J. Markvardsen, W. I. F. David and K. Shankland

Abstract: A maximum-likelihood algorithm has been incorporated into a crystal structure determination from a powder diffraction data framework that uses an integrated-intensity-based global optimization technique. The algorithm is appropriate when the structural model being optimized is not a complete description of the crystal structure under study.

Keywords: maximum likelihood; global optimization; powder diffraction.