Preprint
Aug 2026
Unlocking Multi-Component Bulk-Materials Molecular Dynamics with a Small-Footprint Machine Learning Interatomic Potential
Bulk materials, as opposed to nanomaterials, require molecular dynamics (MD) simulations on a large spatial scale (~10^9 atoms or more) to adequately capture their atomic-scale physical properties. Previously, the introduction of machine-learning interatomic potentials (MLIPs) has extended MD to this scale, but even si...
Yucheng Ouyang, Xin Chen, Ying Liu et al.
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