This repository contains the data for the paper « Stratified definition of defects in crystalline solids using machine learning outlier detection” A. M. Goryaeva et al.
There are two folders: BCC_Fe/bispectrum_bSO4_j3.5_Rc4 - The descriptors and structural data for defects in BCC FCC_Al/Bispectrum_bSO4_j3.5_Rc5 - The descriptors and structural data for defects in FCC
Each directory have three folders: Training_Database - the defects-free structural data and descriptors used to train the model detection Test_Database - the defects structural data and descriptors used for the defect analysis detection MCD_results_xyz – Results of the defects detection Cartesian coordinates and the MCD distances.
The README of each folder contains the names of the files associated to each type of defect.