Fig. 8: Global optimization of NbNO in a fixed cell with different ICE-groups. | npj Computational Materials

Fig. 8: Global optimization of NbNO in a fixed cell with different ICE-groups.

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

Fig. 8

Success curves for optimization of Nb8N8O8 from runs including ICE-groups containing NbNO (ICE Nb,N,O), NO (ICE N,O), NbO (ICE Nb,O), or no ICE-groups (BEACON). The inset shows the identified minimum-energy structure. The applied unit cell corresponding to the optimal structure from OQMD64. The error shading is based on Bayesian uncertainty estimation, as detailed in the methods section.

Back to article page