Fig. 11: Distribution of DFT energies calculated for the Ni3Al, NiPt2Al, and NiPtZnAl bulk structures with simultaneous optimization of the unit cell found with ICE, Ghost or with standard BEACON. | npj Computational Materials

Fig. 11: Distribution of DFT energies calculated for the Ni3Al, NiPt2Al, and NiPtZnAl bulk structures with simultaneous optimization of the unit cell found with ICE, Ghost or with standard BEACON.

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

Fig. 11

All systems include 16 atoms in the unit cell. “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 shown energies are relative to the lowest found energy for each system. The energies are sampled from 20 independent runs of 100 DFT calculations each. Only the lowest 2.5 eV of the distribution is shown.

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