This collection contains the details of energy optimisation calculations and Nudged Elastic Band (NEB) calculations with VASP for two metal organic frameworks (MOFs) NbOFFIVE-1-Ni (also known as KAUST-7) and SIFSIX-3-Ni containing either a propane or a propylene guest molecule. For each MOF + guest combination the distinct absorption sites in the pore are identified and the minimum energy paths between these sites are calculated using NEB.