These were the settings used for structure comparison in the 7 th crystal structure prediction blind test . Figure shows a histogram of the RMSD obtained for the PAH101 set. For the majority of the structures in the dataset the RMSD is below 0.3 Å. The three structures with the largest RMSDs are BNPERY, BIFUOR, and BEANTR. All three are monoclinic structures with larger than average deviations in their b lattice parameter and β angle. For instance, the relaxed b parameter of BEANTR is 6.00 Å, compared to 6.50 Å in the experimental structure, a deviation of 7.7 %. The relaxed structure of BNPERY has a β