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Figure 8
Comparison between EVCCPMC(exchange = off) and EVCCPMRE(exchange = on) for 263 K, 370 K, 574 K and 1142 K T bath 200-step trajectories with Z′ = 3 in space group P212121. (a) Molecular center components of S (molecules 1, 2 and 3) projected down reference system x-axis. Initial positions are highlighted with black squares. The black arrow indicates a configuration exchange event between baths. The last position in the EVCCPMRE 370 K bath is indicated with red circles. Overlays of pre-optimized unit cells for Umin polymorphs that were generated in the 100 K bath final step are shown with corresponding image of post-optimization structure for (b) MC and (c) MRE with yellow ovals outlining the molecules of the asymmetric unit. (d) The stepwise configuration energy U(X, H|S) is plotted for each bath.

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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