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.
Mbx: A many-body energy and force calculator for data- driven many-body simulations
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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.