Crystal structures were generated with one molecule in the asymmetric unit cell (Z' = 1) for each combination of EM, force field and electrostatic model. These structures were produced by sampling in the 10 most frequently observed space groups for organic molecular crystals (P 1, P 2 1 , C2, Cc, P 2 1 /c, C2/c, P 2 1 2 1 2 1 , P ca2 1 , P na2 1 , P bca).