Module aev 

Behler-Parrinello Atomic Environment Vectors (AEVs).

Transforms Cartesian coordinates into rotation/translation-invariant descriptors using radial and angular symmetry functions.

Radial: $G_R = \sum_{j} e^{-\eta(R_{ij}-R_s)^2} f_c(R_{ij})$ Angular: $G_A = 2^{1-\zeta} \sum_{j<k} (1+\cos(\theta-\theta_s))^\zeta \cdot e^{-\eta((R_{ij}+R_{ik})/2 - R_s)^2} f_c(R_{ij}) f_c(R_{ik})$

Functions

compute_aevs

Compute AEVs for all atoms in the system.