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A natural extension of the descriptors used in the Spectral Neighbor AnalysisPotential (SNAP) method is derived to treat atomic interactions in chemicallycomplex systems. Atomic environment descriptors within SNAP are obtained from abasis function expansion of the weighted density of neighboring atoms. This newformulation instead partitions the neighbor density into partial densities foreach chemical element, thus leading to explicit multi-element descriptors. For$N_{elem}$ chemical elements, the number of descriptors increases as$\mathcal{O}(N_{elem}^3)$, while the computational cost of the forcecalculation as implemented in LAMMPS is limited to $\mathcal{O}(N_{elem}^2)$and the favorable linear scaling in the number of atoms is retained. Wedemonstrate these chemically aware descriptors by producing an interatomicpotential for indium phosphide capable of capturing high-energy defects thatresult from radiation damage cascades. This new explicit multi-element SNAPmethod reproduces the relaxed defect formation energies with substantiallygreater accuracy than weighted-density SNAP, while retaining accuraterepresentation of the bulk indium phosphide properties.

Explicit Multi-element Extension of the Spectral Neighbor Analysis Potential for Chemically Complex Systems