Polymorph sampling with coupling to extended variables: enhanced sampling of polymorph energy landscapes and free energy perturbation of polymorph ensembles

Chan, E.J.; Tuckerman, M.E.

doi:10.1107/S205252062400132X

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

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Figure 5
Log plots for the number of unique structures $[{\bb U}]$ as a function of the number of polymorphs generated (M or N) from the respective EVCCP (a) or pseudo-random (b) search data. Bars are stacked as triplets for Z′ = 1, 2, 3 plotting $[\log{\bb U}]$ versus log(N) with the ratio $[{\bb U}[N]/N]$ as error bars. In addition, different markers on the right of each triplet stack compare the conditional probability P(X₀, H₀|S₀) to generate a specific polymorph from EVCCP (a) with the P(X₀, H₀) from a pseudo-random search (b). The scale for $[\log{\bb U}]$ is on the left of each plot with the scale for probabilities on the right.

STRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS

ISSN: 2052-5206

Volume 80| Part 6| December 2024|

https://doi.org/10.1107/S205252062400132X

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