The validity of the initial algorithm is based on the assumption that the adsorption site is at the minimum of the Lennard-Jones potential. It will only perform well if the closest atom contributes to almost all the interaction, but in real frameworks other neighboring atoms contribute to the host/guest interaction as well. We have found that in vast majority of materials, the adsorption sites are located farther apart compared to the LJ potential minimum, in order to maximize the contribution of all atoms -and because of the dissymmetry of the interaction potential well. In order to see if this could be introduced in our algorithm, we implemented a parameter 𝜆, and the sampling sphere radius is now defined by