Fig. 7: Comparison between GAP-20U and DFT energies. | npj Computational Materials

Fig. 7: Comparison between GAP-20U and DFT energies.

From: Exploring the configuration space of elemental carbon with empirical and machine learned interatomic potentials

Fig. 7

Energy differences between the GAP-20U and DFT models of configurations generated during NS runs at 0.1, 10 and 50 GPa, plotted as a function of temperature. Points are coloured according to the density of their corresponding configuration. Grey shaded areas show phase transitions, with the widths representing the full width at half maximum of the corresponding heat capacity peaks.

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