The RDKit packge has been used to generate the initial 3D conformers from the SMILES representation. For handling atomic structures, running molecular dynamics, geometry optimization and similar operations we have extensively relied on the Atomic Simulation Environment. In addition, we used the wfl and ExPyRe Python packages for running the relevant calculations efficiently across the large number of structures handled in this work. The SOAP 13 descriptors were calculated with the DScribe package. The reference DFT calculations were performed with the ORCA v5.0.0 software package. The ANI-2x model was evaluated using the TorchANI package. We have used the Python API (xtb-python.readthedocs.io) to evaluate GFN2-xTB properties.