Universal machine learning interatomic potentials reproduce DFT-quality Huang-Rhys factors and photoluminescence lineshapes for hundreds of point defects at a fraction of the computational cost.
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Accelerating point defect photo-emission calculations with machine learning interatomic potentials
Universal machine learning interatomic potentials reproduce DFT-quality Huang-Rhys factors and photoluminescence lineshapes for hundreds of point defects at a fraction of the computational cost.