In this work, we introduce the Aquamarine (AQM) dataset with the aim of addressing these challenges. The current version of AQM contains an extensive conformational sampling of 1, 653 molecules with up to 54 (mean: 28.2) non-hydrogen atoms (including C, N, O, F, P, S, and Cl), producing a total of 59, 783 low-and high-energy conformers with a total number of atoms N ranging from 2 until 92 (mean: 50.9), see Fig. . In doing so, QM conformers were generated using the conformational search workflow implemented in CREST code that considers semi-empirical GFN2-xTB with GBSA implicit solvent model of water . Since vdW interactions have a significant impact on the conformations of large molecules, we have optimized a set of representative conformers using DFTB3 method supplemented with a treatment of many-body dispersion (MBD) interactions (see "Methods"). Moreover, to have a better understanding of solvent effects, we have performed these calculations in gas phase and in implicit water described by the GBSA model. For each of the (gas-phase and solvated)