WyCryst: Wyckoff inorganic crystal generator framework

• Main Authors: Zhu, Ruiming, Nong, Wei, Yamazaki, Shuya, Hippalgaonkar, Kedar
• 其他作者: School of Materials Science and Engineering
• 格式: Article
• 語言: English
• 出版: 2024
• 主題: Engineering; Design; Models
• 在線閱讀: https://hdl.handle.net/10356/180690
• 機構: Nanyang Technological University

Recent advancements in property-directed generative design of inorganic materials account for periodicity and global Euclidian symmetry through translations, rotations, and reflections; however, they do not account for symmetry constraints within allowed space groups. To address this, we introduce a...