SevenNet-0, a pretrained inorganic-focused MLIP, predicts electrolyte solvation and diffusion well but overestimates liquid density; fine-tuning on ~150 DFT structures of DMC restores accurate densities for linear carbonates.
Manthiram, ACS Cent
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Application of pretrained universal machine-learning interatomic potential for physicochemical simulation of liquid electrolytes in Li-ion battery
SevenNet-0, a pretrained inorganic-focused MLIP, predicts electrolyte solvation and diffusion well but overestimates liquid density; fine-tuning on ~150 DFT structures of DMC restores accurate densities for linear carbonates.