In addition to the heuristic method of defining bonds using OpenBabel and pymatgen, we can determine bonding in two ways: 1) with the method of Spotte-Smith, Blau, et al., in which OpenBabel/pymatgen heuristic bonding is augmented with bonds identified by analyzing the critical points of the total electron density (using critic2) and 2) via natural bonding orbitals identified with NBO.