To demonstrate the accuracy of our algorithm, we compare the values of the external potential of 3 MOFs obtained either with our algorithm or by using the Boltzmann average of the energy sampled every 20°for the two angles in spherical coordinates (called 'External potential with full sampling' in Fig. ). We observe in Fig. that these computations match reasonably well, while our algorithm is between 30 and 170 times faster for the MOFs considered here. Our algorithm tends to overestimate slightly the external potential, which is logical as it samples less directions for the gas molecule as the full sampling. Therefore, it can miss directions with strong interactions with the MOF. It should be pointed out that the algorithm presented here has only been tested for linear adsorbates but could show some limitations for non-linear adsorbates. A full sampling approach might be necessary for non-linear adsorbates which would come at the cost of computational power.