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Article Abstract
A two-stage GridSearch combined with active learning was employed to optimize GAP model parameters for Mg clusters, enabling reliable structural predictions in the extrapolative domain Mg, > 50. Global optimization using the parameterized GAP model revealed energetically favorable Mg-Mg clusters, showing early onset of pyramidal core formation previously reported only from Mg. Global optimization identified new global minima candidates for the "magic" Mg, Mg, Mg and Mg clusters. The presence of hcp-like motifs does not significantly influence structural stability in clusters with Mg, < 100, as no structural differences were observed between GM "magic" clusters and others of similar size.
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