Fig. 2 | npj Computational Materials

Fig. 2

From: Efficient first-principles prediction of solid stability: Towards chemical accuracy

Fig. 2

SCAN considerably reduces the average error in formation enthalpy and structure selection error frequency relative to PBE in transition metal compounds that are more difficult to represent than the main group compounds due to an increased contribution of self-interaction error. a The enthalpy of formation of transition metal binary compounds, and oxides in particular. b The probability of incorrect structure selections by PBE or SCAN across transition metal compounds, for a range of tolerances

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