An E(3)-equivariant ML potential for anisotropic ellipsoidal coarse-grained beads reproduces water’s radial, angular and orientational structure far better than an isotropic baseline while delivering large speedups.
Coarse-graining molecular dynamics with graph neural networks
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Anisotropic representations for E(3)-equivariant machine learning coarse-grained potentials
An E(3)-equivariant ML potential for anisotropic ellipsoidal coarse-grained beads reproduces water’s radial, angular and orientational structure far better than an isotropic baseline while delivering large speedups.