On-lattice voxelated convolutional neural networks for prediction of phase diagrams and diffusion barriers in cubic alloys

Seyedeh Mohadeseh Taheri-Mousavi, Seyed Sina Moeini-Ardakani, Ryan W. Penny +2

Cluster expansion approximates an on-lattice potential with polynomial regression. We show that using a convolutional neural network (CNN) instead leads to more accurate prediction…