Conformers for both TMA and ADTA were generated using the low-mode sampling method implemented in Schrödinger's Maestro package, with energies modelling using the OPLS2005 force field. All unique conformers were then re-optimized using density functional theory (DFT), at the B3LYP/6-311G(d,p) level of theory, leading to two conformers for TMA and six for ADTA. These conformers were used as starting points for CSP, which was performed with low discrepancy sampling of crystal packing variables, using the Global Lattice Energy Explorer 54 software. Crystal structures were generated using all conformers of both TMA and ADTA in the 25 most common space groups with one molecule in the asymmetric unit, and with two molecules in the asymmetric unit for TMA (in 7 space groups). Crystal structures were lattice energy minimized using the crystal structure modelling software DMACRYS; intermolecular interactions within the predicted crystal structures were calculated using the FIT atom-atom force field, combined with atomic multipole electrostatics. Total energies were calculated as a sum of the force field intermolecular energy and the dispersion corrected DFT energy of the molecular conformer.