Fig. 2: Equilibrium RDF from MD simulations in the constant temperature-constant pressure (NPT) ensemble using our developed GAP potential at zero pressure and various temperatures. | npj Computational Materials

Fig. 2: Equilibrium RDF from MD simulations in the constant temperature-constant pressure (NPT) ensemble using our developed GAP potential at zero pressure and various temperatures.

From: Scalable machine learning approach to light induced order disorder phase transitions with ab initio accuracy

Fig. 2

Results are compared with experimental data (gray points) and AIMD simulations (dashed black lines) from ref. 48. The curves for T = 1542, 1667, and 1767 K are shifted upwards by 1.5, 3, and 4.5, respectively.

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