To capture molecular flexibility, multiple conformations (up to four) are generated for each SMILES string using the ENTOS BREEZE conformer generator, with subsequent optimization at the GFN1-xTB level of theory . Beyond equilibrium geometries, the data set includes non-equilibrium configurations to represent the dynamic nature of molecules. Two techniques are employed: Normal-mode sampling , which simulates thermal fluctuations at 300 K, and ab initio molecular dynamics (AIMD) simulations, which mimic real-time dynamics at a higher temperature (500 K). Both methods utilize the GFN1-xTB approach, with the choice between them randomized for each molecule. This methodology yields a substantial collection of over 1 771 191 equilibrium and non-equilibrium geometries derived from ChEMBL conformers.