In Eq 4, 𝑟 (2 represent the distances between atoms i and j. The 𝑟 3(4 is the minimum allowed distance between two atoms, which is defined as the sum of their covalent radii 𝑟 where I and J are indices of structural units. The optimization process adjusts the atomic positions of Q to reduce the potential energy, thereby finding a configuration that is free from unrealistic structural motifs.