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Universal Machine Learning Interatomic Potentials are Ready for Phonons

cond-mat.mtrl-sci · 2024-12-21 · conditional · novelty 6.0

A 10,000-material phonon benchmark shows MatterSim-v1 and SevenNet-0 predict harmonic phonons accurately, while ORB and eqV2-M fail badly.

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Universal Machine Learning Interatomic Potentials are Ready for Phonons cond-mat.mtrl-sci · 2024-12-21 · conditional · none · ref 8
A 10,000-material phonon benchmark shows MatterSim-v1 and SevenNet-0 predict harmonic phonons accurately, while ORB and eqV2-M fail badly.

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