Fig. 10: Uncertainty quantification for Si0.4Ge0.6 system. | npj Computational Materials

Fig. 10: Uncertainty quantification for Si0.4Ge0.6 system.

From: Electronic structure prediction of multi-million atom systems through uncertainty quantification enabled transfer learning

Fig. 10

a ML prediction of the electron density, b Epistemic Uncertainty c Aleatoric Uncertainty d Total Uncertainty shown along the dotted line from the ML prediction slice. The uncertainty represents the bound ± 3σtotal, where, σtotal is the total uncertainty. The unit for electron density is e Bohr−3, where e denotes the electronic charge.

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