Fig. 2. The correlation between energy per atom and the distortion score.

The distortion score is described via robust MCD distance d_RB in bcc Fe systems with: a vacancies; b self-interstitials; c stacking faults. Each point on the plot represents an individual atom in a simulation box. The atomic arrays are taken from the GAP potential database⁵⁰. The correlation is performed over 103,000 LAEs and each defect class gathers diverse instances from 0 K static relaxation to molecular dynamics simulations at various temperatures. MCD analysis is performed on the structural data represented using bispectrum SO(4)^36,48 with the angular moment $j_{\max }=4.5$. The atomic energies are computed with the GAP potential⁵⁰.