To save computational power, this algorithm is only computed when the position r is at a distance higher than 2 Å -1 from any point of the MOF, since if it is closer than this distance, the interaction energy at this position would be too high for a molecule to be adsorbed at this position. For positions at a distance of less than 2 Å -1 , a value of 50 kJ mol -1 is given to the external potential, which is high enough that it does not affect the loading.