I have recently been reading a paper, in which given dihedral angles of alanine dipeptide molecule $\psi$ and $\phi$, the conformation is catagorized as either $\beta$-1, $\beta$-2, or $\alpha$. I was trying to see if it is possible to extend the same idea to QM9 molecules and cluster them into different groups based on their properties? The properties provided for the QM9 dataset include:
- Norm of the dipole moment ($\mu$)
- Norm of static polarizability ($\alpha$)
- Energy of the electrons in the highest occupied molecular orbital (HOMO energy), lowest unoccupied molecular orbital (LUMO energy), and their difference (Gap)
- Zero point vibration energy (zpve)
- Atomization energy (U)
- Electronic spatial extent (R2)
The answer that I'm looking for is for instance something in the lines of: "based on the $\delta$ values, molecules can be divided into to two groups of $\gamma$-1 and $\gamma$-2". In other words does any of these properties inherently divide the dataset into k groups?