Performant implementation of the atomic cluster expansion

Lysogorskiy, Yury; van der Oord, Cas; Bochkarev, Anton; Menon, Sarath; Rinaldi, Matteo; Hammerschmidt, Thomas; Mrovec, Matous; Thompson, Aidan P.; Csanyi, Gabor; Ortner, Christoph; Drautz, Ralf

doi:10.2172/1772296

DOE OSTI · 1772296

Performant implementation of the atomic cluster expansion

Lysogorskiy, Yury·van der Oord, Cas·Bochkarev, Anton·Menon, Sarath·Rinaldi, Matteo·Hammerschmidt, Thomas·Mrovec, Matous·Thompson, Aidan P.·Csanyi, Gabor·Ortner, Christoph·Drautz, Ralf

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Abstract

The atomic cluster expansion is a general polynomial expansion of the atomic energy in multi-atom basis functions. Here we implement the atomic cluster expansion in the performant C++ code PACE that is suitable for use in large scale atomistic simulations. We briefly review the atomic cluster expansion and give detailed expressions for energies and forces as well as efficient algorithms for their evaluation. We demonstrate that the atomic cluster expansion as implemented in PACE shifts a previously established Pareto front for machine learning interatomic potentials towards faster and more accurate calculations. Moreover, general purpose parameterizations are presented for copper and silicon and evaluated in detail. We show that the new Cu and Si potentials significantly improve on the best available potentials for highly accurate large-scale atomistic simulations.

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74 ATOMIC AND MOLECULAR PHYSICS

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Lysogorskiy, Yury, van der Oord, Cas, Bochkarev, Anton, Menon, Sarath, Rinaldi, Matteo, Hammerschmidt, Thomas, Mrovec, Matous, Thompson, Aidan P., Csanyi, Gabor, Ortner, Christoph, Drautz, Ralf. 2021-03-01. Performant implementation of the atomic cluster expansion. https://doi.org/10.2172/1772296

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