What is the first step in developing sustainable materials? How do we evaluate the atomic structure of a new material from both a chemical and mathematical point of view? These questions lie at the heart of Amirhossein Fadavi Firooz’s PhD research. He studied how the arrangement of atoms in oxide glasses governs their properties and performance. By combining large-scale molecular dynamics simulations with data-driven analysis, he explores how small changes in composition lead to measurable differences in atomic geometry. The research provides new insight into how glass structure evolves with composition and develops quantitative tools for linking atomic-level order to material properties. Ultimately, this work helps design more sustainable and efficient materials for energy and environmental applications.