pyGlobOpt has the option for multiple different type of structure creation including distribution in a box, distribution outside a box, distribution in a sphere, creation of micelle, deposition on a surface, and distribution along a plane the intricacies of each is explored further by Makoś et al. and Zhang et al.. For this study, we apply two structure generators that have relevance to the catalytic reduction of H 2 molecules. Firstly the adsorption of H 2 molecules on to a Pt NP surface can be best simulated using the 'on-surface' methodology,