An invertible crystallographic representation for general inverse design of inorganic crystals with targeted properties

• Main Authors: Ren, Zekun, Tian, Isaac Parker Siyu, Noh, Juhwan, Oviedo, Felipe, Xing, Guangzong, Li, Jiali, Liang, Qiaohao, Zhu, Ruiming, Aberle, Armin G., Sun, Shijing, Wang, Xiaonan, Liu, Yi, Li, Qianxiao, Jayavelu, Senthilnath, Hippalgaonkar, Kedar, Jung, Yousung, Buonassisi, Tonio
• Other Authors: School of Materials Science and Engineering
• Format: Article
• Language: English
• Published: 2023
• Subjects: Engineering::Materials; Auto Encoders; General Inverse Design
• Online Access: https://hdl.handle.net/10356/164192
• Institution: Nanyang Technological University

Realizing general inverse design could greatly accelerate the discovery of new materials with user-defined properties. However, state-of-the-art generative models tend to be limited to a specific composition or crystal structure. Herein, we present a framework capable of general inverse design (not...