We analyze the configurational excitation of a cluster for both a microcanonical and a canonical ensemble of atoms and apply this analysis to the Lennard-Jones cluster of 13 atoms. Dividing the cluster excitations into configurational and thermal classes, we evaluate the anharmonicity coefficient of atomic vibrations and the entropy jump as a function of temperature on the basis of computer sim...

The Atomic Cluster Expansion (Drautz (2019) [21]) provides a framework to systematically derive polynomial basis functions for approximating isometry and permutation invariant functions, particularly with an eye modelling properties of atomistic systems. Our presentation extends the derivation by proposing precomputation algorithm that yields immediate guarantees complete is obtained. We provid...

Semilocal interactions, induced by collaborative electronic relaxations, are captured the multilayer extension of atomic cluster expansion, thereby providing a physically transparent, accurate, and transferable machine-learning interatomic potential.