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 11
Low-energy high-density region from the crystal polymorph landscapes generated for (a) Z′ = 3 and (b) Z′ = 4 across all 13 space groups. Search results from EVCCPMRE variants are colored using different shaded markers with random searches as black square outlines.

STRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS

ISSN: 2052-5206

Volume 80| Part 6| December 2024| Pages 575-594

https://doi.org/10.1107/S205252062400132X

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