Introduces torch-pme and jax-pme libraries that embed Ewald-based long-range methods and purified descriptors into atomistic ML for accurate handling of non-local physical interactions.
Glasser, title title Solid- State Energetics and Electrostatics : Madelung Constants and Madelung Energies
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2024 1verdicts
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Fast and flexible long-range models for atomistic machine learning
Introduces torch-pme and jax-pme libraries that embed Ewald-based long-range methods and purified descriptors into atomistic ML for accurate handling of non-local physical interactions.