Figure : Radial Distributions of all atomic interactions produced by pyGlobOpt runs for Pt 13 , Pt 13 H 2 (dark blue), and Pt 13 H 4 using xTB as the energy evaluator. The radial distributions are computed for ensembles weighted by there thermodynamic presence at different temperatures, at 0 K no weighting and the ensembles will consist of exclusively the GM, at the infinite temperature limit all structures within the ensemble will have equal weighting. Each ensemble was produced using a 10000 iteration pyGlobOpt run with the tuned settings established in section 3.3.5. A zoomed in version with just the most relevant temperatures plotted is shown in figure Figure : The effect of temperature on the ensembles' (above) mean inter-atomic distances for different element combinations and (below) H site preference on the Pt 13 NP. All calculations were performed with xTB using the tuned pyGlobOpt settings (c.f. section 3.3.5) for 10000 iterations