In this work, we compute the free energy of all the above-mentioned structures, as well as a few additional ones. Our study makes use of a sampling algorithm to identify candidates to the lowest energy ground states in the vast configurational space of the HCN-derived molecules and polymers (see Methods for details). To limit computational costs, polymers have been represented as oligomers of approximately 60 atoms. Figure exemplifies predicted stable conformers for three such structures evaluated with implicit consideration of water solvation. Most experimental literature studies have been performed in aqueous solution (see ref. for a review) or in neat liquid HCN. HCN and water are both polar and hydrogen bonding solvents and can be expected to cause comparable trends in relative solvation energies.