Accurate representation of formation energies of crystalline alloys with many components

Understand

In this paper I propose a new model for representing the formation energies of multicomponent crystalline alloys as a function of atom types.

• In the cases when displacements of atoms from their equilibrium positions are not large, the proposed method has a similar accuracy as the state-of-the-art cluster expansion method, and a better accuracy when the fitting dataset size is small.
• The proposed model has only two tunable parameters - one for the interaction range and one for the interaction complexity.