The length of SOAP vectors is determined by a radial basis cutoff nmax and an angular basis (spherical harmonic) cutoff lmax. We tuned the SOAP parameters to produce the best predictive results for GB energy using a grid search over radial cutoff values from 3.5 : 0.5 : 6.0 (from next-nearest neighbor shell up to fifth-nearest neighbors), lmax ∈ [8, 20], and nmax ∈ [8, 20]. The best performance...