The comparison between basin hopping temperatures in space group P 2 1 /c reflects the overall difference in results between temperatures: QR-BH at 500 K performs better at locating the target structures than pure QR, but not as well as 3000 K. The 100 basin hopping trajectories from QR-BH in P 2 1 /c are plotted in Figure for both temperatures, showing the expected behavior: the lower temperature drives the trajectories more aggressively towards lower energies, while the higher temperature simulations maintain sampling of higher energy structures throughout the trajectories. At least in this system, these high energy steps improve the efficiency of locating the target structures.