To help guide optimization for the HOIP application, we represent the HOIP component options with vectorvalued descriptors, composed of geometric and electronic properties. Namely, the inorganic options are characterized by their mass, electronegativity, electron affinity, and ionization energy. The organic compounds were characterized by their molecular weight, radius of gyration, atomization energy, dipole moment norm, and frontier molecular orbital energies. Molecular conformers are generated using OpenBabel 23 and optimized using the xTB-GFN2 semiempirical Hamiltonian. Electronic descriptors were calculated at the HSEH1PBE/Def2QZVPP level of theory on a SuperFineGrid with the Gaussian program package. Geometric descriptors were calculated with the Mordred Python package. The radius of gyration was computed for the lowest energy conformer. In sum, a 14-element descriptor vector is processed by the optimizer for this application, x ∈ R 14 .