is good. Note however, that for both athermal and thermal energies, the ground state energy (lowest energy point in Fig. ) is predicted to be larger using the model Hamiltonian than what is obtained with DFT. We may attribute this to lack of long-range terms in the model Hamiltonian, which tend to stabilise specific local environments, but less so long range interactions. This includes strain contributions, which are likely to be underestimated by the model.