Figure 3 | Scientific Reports

Figure 3

From: Accelerated mapping of electronic density of states patterns of metallic nanoparticles via machine-learning

Figure 3

PCA-CGCNN performance on Au NPs. (a) The DOS pattern similarity (R2 and MAE) of our PCA-CGCNN model compared to DFT methods. Here, pure Au NPs are considered. Bars indicate R2 value and blue squares indicate MAE. Gray bars indicate training data, and red bars indicate test data. (b,c) Comparison of DOS patterns for Au85 (b) and Au108 (c) NPs predicted by the DFT method (orange) and the PCA-CGCNN model (red).

Back to article page