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- W4380993225 abstract "Deep potentials for molecular dynamics (MD) achieve first-principles accuracy at much lower computational cost. However, their use in large length- and time-scale simulations is limited by their lower speeds compared to analytical atomistic potentials, primarily due to network complexity and long embedding time. Here, based on the moments theorem, we develop a chemical-bonding-aware embedding for neural network potentials that achieve state-of-the-art accuracy in forces and local electronic density of states prediction with an ultrasmall 16x32 neural network resulting in significantly lower computational cost." @default.
- W4380993225 created "2023-06-17" @default.
- W4380993225 creator A5013587381 @default.
- W4380993225 creator A5063699388 @default.
- W4380993225 date "2023-06-14" @default.
- W4380993225 modified "2023-09-26" @default.
- W4380993225 title "Bonding-aware Materials Representation for Deep Learning Atomistic Models" @default.
- W4380993225 doi "https://doi.org/10.48550/arxiv.2306.08285" @default.
- W4380993225 hasPublicationYear "2023" @default.
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