Computational materials science
Video explaining the digitalization in materials science
Everyone is talking about digitalization, artificial intelligence and big data – but how do these methods help to discover new materials or make alloys more efficient? And why should experiment and simulation go hand in hand? Eslam Ibrahim explains how computational science in this field combines programming and mathematical experience, advanced physics, chemistry and materials science. He presents “pyiron”, a Python based framework developed at the Max-Planck-Institut für Eisenforschung. It allows to implement and test simulation protocols and upscale them thus helps in saving time and costs of experiments.