Data-Driven Score-Based Models for Generating Stable Structures with Adaptive Crystal Cells
Data-Driven Score-Based Models for Generating Stable Structures with Adaptive Crystal Cells
The discovery of new functional and stable materials is a big challenge due to its complexity. This work aims at the generation of new crystal structures with desired properties, such as chemical stability and specified chemical composition, by using machine learning generative models. Compared with the generation of molecules, crystal …