To more rigorously judge the utility of the latent space that we learned with SVD, we assess if regions of latent cage space are correlated with cage properties. First, we investigate if neighboring cages in latent space tend to exhibit similar simulated equilibrium xenon/krypton selectivities. We place each cage molecule in an empty simulation box and compute the Henry coefficient of xenon and krypton (T = 298 K), then subtract the Henry coefficient of helium to mimic an excess adsorption experiment, as in Patil et al. See Sec. S7