Chemical Feature Engineering and Defect-aware Structural Fingerprint Representations for Complex Defects in 2D Materials

This dataset serves as supporting information for the following work.Na Talang et al. Chemical Feature Engineering and Defect-aware Structural Fingerprint Representations for Complex Defects in 2D Materials. file name description 2dmd-cfid-all_low_density.csv.zip The pre-generated original CFID features from 2DMD dataset of low-density defects. 2dmd-cfid-all_high_density.csv.zip The pre-generated original CFID features from 2DMD dataset of high-density defects. 2dmd-pristine_cfid-all_density.csv.zip The pre-generated original CFID features from pristine sturcture. results_2_tsne.zip Two-components t-SNE distribution results results_2.zip The results reported in the main paper. For each feature set contains the trained model, feature importance, evaluation metric,train and test dataset.