Mining the Materials Space

The number of plausible inorganic crystals is effectively unbounded — arrange the periodic table on a lattice in every reasonable way and you get more candidates than civilization could ever test. Humanity has confirmed only tens of thousands of stable materials experimentally.

The workhorse simulation, density functional theory (DFT), can predict whether a candidate is stable — but at days of cluster time per material. Screening the space with DFT alone is like mapping the ocean with a teaspoon: you can only afford to look where you already suspect something.