9.2 Test runs









Figure 18: Evolutionary structure search for Au$_8$Pd$_4$. a, b — evolution of the total energy (for clarity, panel (b) zooms in on the lowest-energy region of the same data set), c — the lowest-energy structure found in our evolutionary simulation, and d — the lowest-energy structure found by cluster expansion calculations of Zunger. Note that our structure (c) is the lowest-energy known structure for this compound. This establishes the power of our method (even in its ancient, 2007, version).