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Figure 2
Schematic representation of the mini-batch polymorph generation workflow in EVCCP. (a) Colored contours represent a smooth potential energy surface (PES) function U(X, H) and (b) is the same surface only roughed with arbitrary noise to create pockets of local minima. In both plots, red circles are the M initial points which have the same reference EV S indicated by the vertical black dashed line. For the initial positions, [{\bf H}\sim{\cal U}_{[-2.0,2.0]}] with X = S. Pink circles indicate the final coordinates. The difference between S and X (highlighted for one point with a black spring) will make a contribution to U(X, H|S) via a harmonic coupling term [see equation (3)[link]]. When the optimization is performed on the smooth surface all points end at the same minimum. In contrast, on the roughed surface the mini-batch global minimum Umin will be the best approximation for the optimal solution.

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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