Skip to main content
. 2023 Oct 12;14:6424. doi: 10.1038/s41467-023-42148-y

Fig. 1. Schematic of FIREANN framework.

Fig. 1

The field-induced recursively embedded atom neural network (FIREANN) framework introduces a pseudo atomic field vector (ε) relative to each atom (represented by the green transparent atom). These pseudo atomic field vectors mimic the behavior of real atoms and are combined with actual atoms to produce a field-dependent embedded atomic density (ρ), which is used as the input of the neural network and yield the field-dependent energy (E). Physical quantities like atomic forces (F), dipole moment (μ) and polarizability (α), correspond to the energy derivatives with respect to coordinates (r) or electric field (ε). Note that the shaded region represents the local environment of each central atom, defined by a cutoff radius.