Figure 7. From left to right - Predicted versus reference intra-atomic interaction energies (left), inter-atomic interaction energies (center) for the sp3-orbital C-diamond system studied.

The x = y line is included as an indicator for the quality of fit - when predictions match reference/desired data perfectly, they lie on this line. (right) The band structure of unstrained diamond derived from a prediction of the Hamiltonian using this technique.