Lionel Zoubritzky
Post-doctorate researcher at Collège de France in computational chemistry, and Julia teacher at École des Mines - PSL.
Session
CrystalNets.jl is a library dedicated to the topological identification of crystalline materials, a seminal problem in materials science. This requires solving the periodic graph canonization problem, a superset of the well-known graph isomorphism problem, but also several other issues ranging from bond detection in chemical structures to the design of an optimized sparse rational system solver. CrystalNets.jl boasts a unique combination of crystal structures coverage and order-of-magnitude performance improvements compared to other topological analysis tools. We will discuss the design of the library, as well as the development of its web interface which allows an easy access to the performance of the Julia code, even for non-programmers in the scientific community.