Fig. 3: Number of snapshots required for convergence of the direct upsampling as a function of the energy RMSE of the MTP. | npj Computational Materials

Fig. 3: Number of snapshots required for convergence of the direct upsampling as a function of the energy RMSE of the MTP.

From: High-accuracy thermodynamic properties to the melting point from ab initio calculations aided by machine-learning potentials

Fig. 3

The colors represent different target accuracy as indicated in the legend. The symbols connected by lines denote upsampling to an Nb MTP model system. The purple and the red star show upsampling from MTP to DFT at Tmelt for Nb within ±0.6 meV/atom and for Mg within ±0.1 meV/atom, respectively. The error bars denote a 95% confidence interval derived from independent sets of calculations.

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