Fig. 1: Pressure-temperature phase diagram of GAP-20 ML potentials. | npj Computational Materials

Fig. 1: Pressure-temperature phase diagram of GAP-20 ML potentials.

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

Fig. 1

Black lines show experimental phase boundaries55,56,57; red dashed lines show high-pressure phase transitions predicted by DFT from ref. 14 (with the phase above 1 TPa being bc8); purple and green lines and symbols show NS results of GAP-20 with 16 and 32 atoms respectively; orange lines and symbols correspond to the GAP-20U potential with 16 atoms; and blue lines and symbols show the results of GAP-20U+gr with 16 atoms. Symbols reflect the most stable phase predicted by NS at the corresponding temperature and pressure. Error bars represent the full widths at half maximum of the heat capacity peaks.

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