Prediction of Large Magnetic Moment Materials With Graph Neural Networks and Random Forests

Magnetic materials are crucial components of many technologies that could drive the ecological transition, including electric motors, wind turbine generators and magnetic refrigeration systems. Discovering materials with large magnetic moments is therefore an increasing priority. Here, using state-of-the-art machine learning methods, we scan the Inorganic Crystal Structure Database (ICSD) of hundreds of thousands of existing materials to find those that are ferromagnetic and have large magnetic moments. Crystal graph convolutional neural networks (CGCNN), materials graph network (MEGNet) and random forests are trained on the Materials Project database that contains the results of high-throughput DFT predictions. For random forests, we use a stochastic method to select nearly one hundred relevant descriptors based on chemical composition and crystal structure. This turns out to give results for the test sets that are comparable to those of neural networks. The comparison between these different machine learning approaches gives an estimate of the errors for our predictions on the ICSD database.