MACE-MPA-0 predicts Li diffusion Ea of 0.22 eV in LiF, fine-tuned version with 300 points gives 0.20 eV, close to DeePMD reference of 0.24 eV, using far less training data.
De Angelis, et al., Enhancing reaxff for molecular dynamics simulations of lithium-ion batteries: an interactive reparameterization protocol, Scientific Reports 14 (1) (2024) 978
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Comparing fine-tuning strategies of MACE machine learning force field for modeling Li-ion diffusion in LiF for batteries
MACE-MPA-0 predicts Li diffusion Ea of 0.22 eV in LiF, fine-tuned version with 300 points gives 0.20 eV, close to DeePMD reference of 0.24 eV, using far less training data.