Ultimately, swarm intelligence, employed within an asynchronously parallel architecture, is used to compute the energy landscape of the catalytic processes of H 2 adsorption and bond cleavage upon a small Pt NP. Our framework departs from modelling catalytic systems based only on chemical intuition. Swarm intelligence determines the positions and orientations of molecules and atoms that lead to the most stable conformers. Given the lack of literature on this specific methodology special care has been taken in order to refine parameters and create new tools and measures to properly benchmark pyGlobOpt with the outlook of standardising practices for such stochastic methodologies.