Several universal machine learning interatomic potentials, especially ORB v3, MatterSim, and MACE-OFF, reach near-DFT phonon accuracy and match many experimental neutron spectra, with important caveats about test-set representativeness.
Inelastic Scattering , revision 1.0 ed.; California Institute of Technology, 2020
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Benchmarking Universal Machine Learning Interatomic Potentials for Real-Time Analysis of Inelastic Neutron Scattering Data
Several universal machine learning interatomic potentials, especially ORB v3, MatterSim, and MACE-OFF, reach near-DFT phonon accuracy and match many experimental neutron spectra, with important caveats about test-set representativeness.