On the other hand, Roost and Wren demonstrated lower (higher) MAE for IS2RE (RS2RE) compared to CGCNN-HD, indicating that higher prediction accuracy for IS2RE was achieved. More interestingly, the prediction accuracy for IS2RE and RS2RE was identical, demonstrating that rather coarse representations of crystal structures, which rarely change during geometry optimizations, is more suitable for IS2RE . We note that a lack of sufficient information on atomic structures resulted in the worst prediction performance for RS2RE in return.