To assign partial atomic charges, the extended charge equilibration (EQeq) method was used. While we have shown previously that this method for partial charge assignment is unsuitable for process-level screening applications, we restrict ourselves to a material-level analysis in this work as a simple demonstration of the deep dreaming approach. For this objective, EQeq charges are sufficient. The Ewald sum technique was applied to compute the long-range electrostatic interactions with a relative precision of 10 -6 . To compute the Henry CO 2 /N 2 selectivity, S CO 2 /N 2 , we use Eq. 1: