MS-129: How mathematics opens minds and black boxes in crystallography

Co-Chairs: Angela Altomare & Gemma de la Flor Martin

Sponsoring Commission: Mathematical and Theoretical Crystallography

Co-Sponsoring Commission: Magnetic Structures

Mathematical concepts such as group theory, symmetry, Fourier transforms, and geometric transformations are fundamental to crystallography. While tools and software based on these concepts are indispensable in the field, relying on these “black boxes” without a basic understanding of the underlying theory can lead to errors or misinterpretations. Results produced by such programs should not be trusted blindly; instead, they must be evaluated in light of the mathematical principles behind them. Based on examples from everyday crystallographic practice, this microsymposium will explore how these core mathematical concepts are crucial for solving crystallographic problems and how they can help identify potentially misleading results that may arise from crystallographic software.