Fig. 7: Global optimization of CuAu, MgPt, YZn and TiS in a fixed cell with ICE or with standard BEACON. | npj Computational Materials

Fig. 7: Global optimization of CuAu, MgPt, YZn and TiS in a fixed cell with ICE or with standard BEACON.

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

Fig. 7

All systems have 16 atoms in the unit cell. a–d The identified minimum-energy structures. e Success curves for optimization of the four 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 applied unit cells corresponding to the optimal structures from OQMD64. The error shading is based on Bayesian uncertainty estimation, as detailed in the methods section.

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