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Figure 1
Schematic representation of the crystal polymorph and reference systems in the extended variable coupled to crystal polymorph Monte Carlo (EVCCPMC) scheme. In both systems, the components are identical sets of (extended) variables – X or S – illustrated using yellow six-membered rings. Red parallelograms are the unit-cell parameters of a crystal (H), in contrast with the reference system (blue orthogonal box). The gray spring connecting the two systems represents a harmonic coupling [see equation (2)[link]]. As shown in this diagram, the state of the (extended) variables between systems need not be the same, but will be similar as a result of coupling.

Journal logoSTRUCTURAL 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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