Virtual screenings can quickly and cost-effectively winnow a pool of candidate MOFs for noble gas separations to a prioritized shortlist for experimental pursuit. In a virtual screening, we (i) construct a library of candidate crystal structure models of hypothetical MOFs then (ii) conduct molecular simulations of gas adsorption in each to predict their noble gas adsorption properties. Among several virtual screenings of MOFs for noble gas separations , one [ ] directly motivated experimental measurements of Xe/Kr adsorption in SBMOF-, which boasts one of the highest measured Xe/Kr selectivities ( at K in the dilute limit).