Lattice energy minimization was performed using the FIT+DMA anisotropic atom-atom force field, which consists of an empirically parameterized exp-6 intermolecular repulsiondispersion potential and electrostatics described by atomic multipoles up to hexadecapole on all atoms. Multipoles were obtained from a distributed multipole analysis of the B3LYP/6-311G** charge density. Charge-charge, charge-dipole and dipole-dipole interactions were calculated with Ewald summation. All other interactions were calculated between whole molecules with a centre-of-mass separation of less than 25 Å. Af-ter removal of duplicates, predicted crystal structures within the lowest 25 kJ mol -1 of the energy landscape for each molecule were kept. These datasets consist of 526, 388 and 468 crystal structures of oxalic acid, maleic hydrazide and urazole, respectively.