Optimizing many-body atomic descriptors for enhanced computational performance of machine learning based interatomic potentials

Understand

We explore different ways to simplify the evaluation of the smooth overlap of atomic positions (SOAP) many-body atomic descriptor [Bart\'{o}k et al., Phys.

• Rev.
• B 87, 184115 (2013)].
• Our aim is to improve the computational efficiency of SOAP-based similarity kernel construction.