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Figure 4
Plots for random (a)–(c) and EVCCP (d)–(f) coumarin Z′ = 3 polymorph data generated from searches. A different marker and color was used to differentiate the corresponding sample size (N, M) as indicated in the legend. The S0 coordinate is that of form IV. (a) and (d) compare P[U(X, H)] and P[Uunb(X, H|S)] histograms; (b) and (e) compare plots of RMSDcom (i.e. a measure of the variance associated with an identified minima sampled) against the biasing penalty of U(X, H|S0); (c) and (f) are RMSDcom versus U(X, H, S) [see equation (2)[link] and main text for explicit details].

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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