GitHub - deshmukg/cgcnn_active_learning: A workflow to predict energies of binary and ternary Pd-Pt-Sn bulk systems using the Crystal Graph Convolutional Neural Network (CGCNN) approach, quantifying uncertainty, calculating formation energies and performing Bayesian optimization for active learning.

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A workflow to predict energies of binary and ternary Pd-Pt-Sn bulk systems using the Crystal Graph Convolutional Neural Network (CGCNN) approach, quantifying uncertainty, calculating formation energies and performing Bayesian optimization for active learning.