Polarizable atomic multipoles predicted locally plus linear response for non-local effects improve electrostatic accuracy in MLIPs and recover Born effective charges, polarizabilities, and experimental infrared spectra.
Phase tran- sitions of hybrid perovskites simulated by machine- learning force fields trained on the fly with bayesian in- ference
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Polarizable atomic multipoles for learning long-range electrostatics
Polarizable atomic multipoles predicted locally plus linear response for non-local effects improve electrostatic accuracy in MLIPs and recover Born effective charges, polarizabilities, and experimental infrared spectra.