AQVolt26 is a new high-temperature halide dataset that improves universal ML interatomic potentials for distorted configurations while showing that near-equilibrium relaxation data is not universally helpful.
de Klerk, Eveline van der Maas, and Marnix Wagemaker
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Fine-tuned MACE MLIPs achieve lower mean absolute errors on catalytic reaction energies and barriers than from-scratch models, with a large fine-tuned model performing best on both metallic and oxide systems including out-of-distribution cases.
citing papers explorer
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AQVolt26: High-Temperature r$^2$SCAN Halide Dataset for Universal ML Potentials and Solid-State Batteries
AQVolt26 is a new high-temperature halide dataset that improves universal ML interatomic potentials for distorted configurations while showing that near-equilibrium relaxation data is not universally helpful.
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Systematic Fine-Tuning of MACE Interatomic Potentials for Catalysis
Fine-tuned MACE MLIPs achieve lower mean absolute errors on catalytic reaction energies and barriers than from-scratch models, with a large fine-tuned model performing best on both metallic and oxide systems including out-of-distribution cases.