One of the great promises of computational materials science, physics and chemistry is the ability to predict the properties of materials accurately and reliably. Knowledge of a material's elemental composition and some hints of its structure should be sufficient to predict and explain the material's intrinsic strength, for example, or its suitability for catalysis or energy storage, and whether it displays any unusual physical phenomena. In other words, researchers in these fields hope to combine the rational design of materials with the means to accurately determine how they function. On page 365 of this issue, Booth et al.1 report a computational method that brings this goal a step closer*.
