  Data-driven methodologies for designing new materials are developing apace,
yet advances for organic crystals have been infrequent. For organic crystals,
the need to predict solid-state electronic properties from molecular structure
alone is an exceedingly difficult task for typical, regression-based design
strategies. In this paper, we present a new strategy for designing organic
crystals which circumvents the need to regress solid-state physical properties
directly. At the core of this strategy is an electronic structure chart, a
two-dimensional projection of an organic crystal database in which each
material is positioned according to its solid-state electronic properties. We
illustrate this strategy by identifying a new molecule which is predicted to
show a targeted band gap and better-than-average band curvatures in the
crystalline state. This strategy is the first data-driven method which can
design new molecules on the basis of genuine solid-state electronic properties,
and has potential to accelerate breakthroughs in the field of organic
electronics and beyond.
