Fig. 3: Demonstration of HAML for simulation of Li metal and LiFSI, DME mixed solution interface system. | npj Computational Materials

Fig. 3: Demonstration of HAML for simulation of Li metal and LiFSI, DME mixed solution interface system.

From: Machine-learning-accelerated mechanistic exploration of interface modification in lithium metal anode

Fig. 3

a The relationship between HAML cycles and simulation time. The snapshots of HAML simulations for Li metal and LiFSI, DME mixed solution interface system after 12 ps (b) and after 420 ps (c). The comparison of radial distribution functions for Li–F (d), Li–O (e), and Li–S (f) after 12 ps and 420 ps.

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