A 1.62-trillion-atom molecular dynamics simulation achieves ab initio accuracy with 100x speedup over prior machine learning force fields and 86.9% weak scaling to 45,000 GPGPUs.
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Two machine-learned potentials for protonated oxalate agree closely on vibrational energies, IR spectra, and hydrogen tunneling splittings despite using different regression techniques.
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Trillion-atom molecular dynamics simulations with ab initio accuracy
A 1.62-trillion-atom molecular dynamics simulation achieves ab initio accuracy with 100x speedup over prior machine learning force fields and 86.9% weak scaling to 45,000 GPGPUs.
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Fidelity of Machine Learned Potentials: Quantitative Assessment for Protonated Oxalate
Two machine-learned potentials for protonated oxalate agree closely on vibrational energies, IR spectra, and hydrogen tunneling splittings despite using different regression techniques.