Benchmarks of 15 MLIPs show parameter count and training set size correlate with accuracy, architecture drives speed and memory, and explicit Coulomb terms provide no benefit.
(16) Kim, D.; Wang, X.; Zhong, P.; King, D
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Accuracy and Efficiency Benchmarks of Pretrained Machine Learning Potentials for Molecular Simulations
Benchmarks of 15 MLIPs show parameter count and training set size correlate with accuracy, architecture drives speed and memory, and explicit Coulomb terms provide no benefit.