Fig. 14: Success curves for the global minimum of a Ni4Pt8Al4 bulk with simultaneous optimization of the unit cell with different method combinations. | npj Computational Materials

Fig. 14: Success curves for the global minimum of a Ni4Pt8Al4 bulk with simultaneous optimization of the unit cell with different method combinations.

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

Fig. 14

“BEACON” denotes a standard BEACON optimization. “Ghost” denotes inclusion of two nickel, four platinum and two aluminum ghost atoms. “ICE” denotes combining nickel, platinum and aluminum 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. The inset shows the identified minimum-energy structure. The error shading is based on Bayesian uncertainty estimation, as detailed in the methods section.

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