“…1 In particular, dipeptides are the simplest building blocks of this class of biomolecules, thus being the most advantageous in terms of ease of preparation and production cost, both of which are key to enable their translation into commercial products. 2,3 Potential fields of applications are numerous and very diverse, and they range from medicine, [4][5][6][7] to bioelectronics, [8][9][10] and energy. 11,12 However, it is well-known that prediction of supramolecular behaviour of dipeptides is very challenging, owing to their richness in available conformations, and diversity in their functional groups, so that even subtle structural differences are amplified through cooperative self-assembly, into dramatically different outcomes.…”