9.2 Test runs

\includegraphics[scale=0.2]{pic/testrun_a}

\includegraphics[scale=0.2]{pic/testrun_b}

(a)

(b)

\includegraphics[scale=0.25]{pic/testrun_c}

\includegraphics[scale=0.35]{pic/testrun_d}

(c)

(d)

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).