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No Headache for PIPs: A PIP Potential for Aspirin Runs Much Faster and with Similar Precision Than Other Machine-Learned Potentials

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posted on 2024-04-10, 14:53 authored by Paul L. Houston, Chen Qu, Qi Yu, Priyanka Pandey, Riccardo Conte, Apurba Nandi, Joel M. Bowman
Assessments of machine-learning (ML) potentials are an important aspect of the rapid development of this field. We recently reported an assessment of the linear-regression permutationally invariant polynomial (PIP) method for ethanol, using the widely used (revised) rMD17 data set. We demonstrated that the PIP approach outperformed numerous other methods, e.g., ANI, PhysNet, sGDML, and p-KRR, with respect to precision and notably with respect to speed [Houston et al., J. Chem. Phys. 2022, 156, 044120]. Here, we extend this assessment to the 21-atom aspirin molecule, using the rMD17 data set, with a focus on the speed of evaluation. Both energies and forces are used for training, and the precision of several PIPs is examined for both. Normal mode frequencies, the methyl torsional potential, and 1d vibrational energies for an OH stretch are presented. We show that the PIP approach achieves the level of precision obtained from other ML methods, e.g., atom-centered neural network methods, linear regression ACE, and kernel methods, as reported by Kovács et al. in J. Chem. Theory Comput. 2021, 17, 7696–7711. More significantly, we show that the PIP PESs run much faster than all other ML methods, whose timings were evaluated in that paper. We also show that the PIP PES extrapolates well enough to describe several internal motions of aspirin, including an OH stretch.

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