First, we loop over the framework atoms and the grid points around a sphere of radius 0.8 × 𝜎 𝑔-ℎ , where 𝜎 𝑔-ℎ is the distance at which the LJ potential energy between the guest atom 𝑔 and the host atom is zero. Then, the LJ potential energy between the guest molecule and the closest host atom is calculated and only the grid points with an energy lower than a predefined threshold (here set to 100 kJ mol -1 ) are considered "unvisited" and will be recalculated in the following loop, the others are considered blocked by the framework and will be considered already "visited". This first loop aims at filtering out the grid points that are blocked by the framework, and we will refer to this preliminary filtering step as "blocking" in Table . Then, a second loop over the "unvisited" grid points is performedat each increment, if the point is "unvisited" we calculate the interaction energy between the guest and all the host atoms within the cutoff, then the symmetric images of this point are filled with the same energy value and are considered "visited" by the algorithm.