TRADITIONAL COMPUTATIONAL MATERIALS SCIENCE Materials science is historically linked to engineering driven by the need of materials with specific properties to manufacture infrastructure, machines, and devices. Therefore, there has always been a need for novel and better materials: stronger and lighter-weight, less expensive, easier to process, more durable, and having less environmental impact. Computational means have supported the design of tools, buildings, and vehicles. While for centuries materials have been designed in an ad hoc manner, sometimes guided by empirically developed “rules of thumb,” the field changed when those rules were translated into the language of partial differential equations. The rise of computers and the finite elements method allowed first descriptions of the intrinsic materials properties, and computer simulations on the load-stress relation of buildings, of crack propagation in materials, or on the stability of composite materials became state-of-the-art with great impact on research and development in academia and industry.