MOF. First, we lay a regular D grid of points (in fractional coordinate space) over the unit cell of the MOF. Second, we compute the Xe-MOF potential energy of interaction Epxq at each grid point x using the molecular model described in Sec. . . . Then, we write the Xe-MOF potential energy grid to a .cube file and visualize the level surfaces tx : Epxq " E 0 u for various energies E 0 using the VisIt visualization tool [ ].