Saulius Grazulis' talk at MACSMIN 2026

Speaker. Saulius Gražulis (Crystallography Open Database, Vilnus, Lithuania). Title. Towards the catalogue of entangled nets and knots in the COD and other open databases. Abstract. Topological features of materials, such as entanglements of infinite molecular nets, knots in molecules (catenanes), and sterically restricted compounds (rotaksanes) are interesting by themselves and important to understand and design materials with new unexpected properties. As molecular databases grow, we should benefit from efficient procedure that allow us to find such features in structural databases. Unfortunately, there are no straightforward algorithms that would permit efficient search of topological properties in large collections of molecular descriptors. We present here an algorithm, an implementation, and a database of entangled nets detected in the Crystallography Open Database (COD), the largest currently available open-access collection of crystal structures. I'll also discuss our future plans for determining nets and links in the COD, mention problems that we encounter on the way, and offer some of our thoughts on how to solve them for discussion.