Fig. 1 | npj Computational Materials

Fig. 1

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

Fig. 1

SCAN provides a significant improvement over PBE in computing the absolute and relative stability of main group compounds, approaching the chemical accuracy of 0.04 eV/atom in formation enthalpy and providing reliable structure selection as an indicator of accurate relative stability. a The formation enthalpy of main group compounds, and oxides in particular. b The probability that the computed energy of a predicted structure with respect to that of the experimental ground state structure lies below a threshold energy or tolerance across main group compounds for a range of tolerances

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