Fig. 4 | Nature Communications

Fig. 4

From: Graph dynamical networks for unsupervised learning of atomic scale dynamics in materials

Fig. 4

A four-state dynamical model learned for lithium ion in a PEO/LiTFSI polymer electrolyte. a Structure of the PEO/LiTFSI polymer electrolyte. b Representative configurations of the four Li-ion states learned by the dynamical model. c Charge integral of each state around a Li-ion as a function of radius. d Relaxation timescales computed from the Koopman models as a function of the lag time. The black lines are reference lines where the relaxation timescale equals to the lag time. e Eigenvectors projected to each state for the three relaxations of Koopman models at τ = 0.8 ns. f CK test comparing the long-time dynamics predicted by Koopman models at τ = 0.8 ns (blue) and actual dynamics (red). The shaded areas and error bars in d, f report the 95% confidence interval from four independent trajectories in the test data

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