Fig. 6: Relation between several descriptors and predicted 50 ns MD Li-ion conductivity for polymers in the 6247 search space. | Nature Communications

Fig. 6: Relation between several descriptors and predicted 50 ns MD Li-ion conductivity for polymers in the 6247 search space.

From: Accelerating amorphous polymer electrolyte screening by learning to reduce errors in molecular dynamics simulated properties

Fig. 6: Relation between several descriptors and predicted 50 ns MD Li-ion conductivity for polymers in the 6247 search space.The alternative text for this image may have been generated using AI.

a The percentage of N, O, S atoms to non-hydrogen heavy atoms in the polymer structure. b The percentage of backbone atoms to non-hydrogen heavy atoms in the polymer structure. c The ratio between predicted Li-ion and polymer diffusivity, corresponding to the degree of decoupling between Li ion and polymer dynamics.

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