Initial Structure To Relaxed Energy Is2Re

The Initial Structure to Relaxed Energy (IS2RE) is a method in computational materials science aimed at predicting the energy change of materials from their initial structures to optimized structures, thereby enabling efficient evaluation of material properties. This method leverages advanced algorithms such as graph neural networks to process complex material structure data, significantly enhancing computational accuracy and speed. It is widely applied in the design of new materials and the optimization of their performance.