Fig. 9: Global optimization of Ni6Al2, Ni12Al4, and Ni24Al8 bulk structures with simultaneous optimization of the unit cell with ICE or with standard BEACON. | npj Computational Materials

Fig. 9: Global optimization of Ni6Al2, Ni12Al4, and Ni24Al8 bulk structures with simultaneous optimization of the unit cell with ICE or with standard BEACON.

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

Fig. 9

a–c The identified minimum-energy structures. d Success curves for optimization of the three systems. “ICE” refers to runs where the relevant atoms are part of an ICE-group, while “BEACON” refers to runs without any ICE-groups. The error shading is based on Bayesian uncertainty estimation, as detailed in the methods section.

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