Fig. 8: Calculated thermodynamic properties and root-mean-square error (RMSE) of the forces as a function of the number of structures. | npj Computational Materials

Fig. 8: Calculated thermodynamic properties and root-mean-square error (RMSE) of the forces as a function of the number of structures.

From: Thermodynamics of solids including anharmonicity through quasiparticle theory

Fig. 8

\({S}_{{\rm{QP}}}^{3000\,{\rm{K}}}\) (a) and \({F}_{{\rm{QP}}}^{3000\,{\rm{K}}}\) (b) are calculated with the effective temperature-dependent harmonic frequencies. c RMSE for the least-squares fit in the training (red circles) and testing (blue stars) sets.

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