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Figure 10
Example plots for search performance metric 〈U〉T20-〈U〉 plotted as a functions of the number of structures generated from N = 0 → 2000. Values from PR search trajectories are shown as black lines. Colored line plots are for EVCCPMRE searches with individual MRE3 runs (labeled i–iv, due to relaxation-restart) also included for comparison. Corresponding with Fig. 9[link] (a) is Z′ = 3 in space group C2/c with (b) Z′ = 4 using space group P21/c. The measures from MRE searches obtain lower values in fewer steps and are thus interpreted as achieving a more efficient exploration of lower energy configurations.

Journal logoSTRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS
ISSN: 2052-5206
Volume 80| Part 6| December 2024|
https://doi.org/10.1107/S205252062400132X
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