Fig. 13: Distribution of DFT energies calculated for the Cu12Ni11 cluster relative to the lowest found energy for different combinations of methods. | npj Computational Materials

Fig. 13: Distribution of DFT energies calculated for the Cu12Ni11 cluster relative to the lowest found energy for different combinations of methods.

From: Global atomic structure optimization through machine-learning-enabled barrier circumvention in extra dimensions

Fig. 13

Only the lowest 2 eV of the distribution is shown. “BEACON” denotes a standard BEACON optimization. “Ghost” denotes inclusion of six copper and five nickel additional ghost atoms. “ICE” denotes combining copper and nickel in an ICE-group. “4D” denotes using hyperspace in four dimensions. An addition sign between any of of these labels indicate the methods being used simultaneously.

Back to article page