Fig. 10: Global optimization of Ni3Al, NiPt2Al, and NiPtZnAl bulk structures with simultaneous optimization of the unit cell with ICE, Ghost or with standard BEACON. | npj Computational Materials

Fig. 10: Global optimization of Ni3Al, NiPt2Al, and NiPtZnAl bulk structures with simultaneous optimization of the unit cell with ICE, Ghost or with standard BEACON.

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

Fig. 10

All systems include 16 atoms in the unit cell. a–c The identified minimum-energy structures. d Success curves for optimization of the three systems. “ICE” refers to runs using ICE-groups containing all elements, “Ghost” refers to runs with 50% ghost atoms added, while “BEACON” refers to runs with no ICE-groups nor ghost atoms. The error shading is based on Bayesian uncertainty estimation, as detailed in the methods section.

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