For the optimal direction for Lennard-Jones interactions, we compute the Lennard-Jones interaction of the adsorbate molecule pointing toward each of the atoms of the MOFs. The two highest interactions define the two directions that are the less favorable. We approximate a non-favorable direction to a favorable plane, meaning that the adsorbate molecule will be attracted to the plane perpendicular to the non-favorable direction. By taking the cross product of the two directions that are the less favorable, we obtain the intersection of the two 'favorable' planes, which is set to be the approximate optimal direction for Lennard-Jones.