WyCryst: Wyckoff inorganic crystal generator framework

• Main Authors: Zhu, Ruiming, Nong, Wei, Yamazaki, Shuya, Hippalgaonkar, Kedar
• Other Authors: School of Materials Science and Engineering
• Format: Article
• Language: English
• Published: 2024
• Subjects: Engineering; Design; Models
• Online Access: https://hdl.handle.net/10356/180690
• Institution: 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...