Structure determination from unindexed powder data from scratch by a global optimization approach using pattern comparison based on cross-correlation functions

Habermehl, S.; Schlesinger, C.; Schmidt, M.U.

doi:10.1107/S2052520622001500

Acta Crystallographica Section B
Acta Crystallographica
Section B STRUCTURAL SCIENCE, CRYSTAL ENGINEERING AND MATERIALS

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Figure 3
Schematic flowchart describing the application framework for SDPD with FIDEL-GO. The general overall procedure for SDPD from scratch as described in this work is indicated by bold lines and borders. Applications of the global optimization method are shown in orange. Local structure fitting is shown in green. Major decisions and actions by the user are depicted in blue. The integration of optional third-party external programs is indicated by purple boxes and dashed paths. Yellow refers to stages inheriting multiple tasks that are largely automated but need some user interaction.

STRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS

ISSN: 2052-5206

Volume 78| Part 2| April 2022| Pages 195-213

https://doi.org/10.1107/S2052520622001500

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