Towards a General Carbon Potential

The reaction coordinate x corresponds to graphite at x = 0 and to diamond at X = 1. It can be seen that the Brenner potential cannot describe the change in the bonding of the carbon atoms, whereas the GAP potential reproduces the quantum mechanical barrier accurately. 

Our results for the surface energies of the diamond (111) surface are presented in Table 6.4 again showing very good agreement between GAP predictions and LDA results. 

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