Learning Ordering in Crystalline Materials with Symmetry-Aware Graph Neural Networks

Data (ver 1.1) and trained models for our paper "Learning Ordering in Crystalline Materials with Symmetry-Aware Graph Neural Networks". If you use such data or models, please cite our paper. These three directories need to be downloaded and copied into our source codes in order to reproduce our paper: https://github.com/learningmatter-mit/PerovskiteOrderingGCNNs data: All data files for training and evaluating GCNNs, with a copy archived on the Materials Data Facility (DOI: 10.18126/ncqt-rh18) saved_models: All saved model files for evaluating GCNNs best_models: All best model files for evaluating GCNNs