Metallic materials include elemental metals and compounds or alloys. They are important engineering materials and are additionally widely utilized in many new fields. Present developments have led to an increasing demand for diverse new metallic materials in addition to sustainable recycling, digital manufacturing, and environment- and climate-friendly production of devices and parts. Therefore, obtaining comprehensive knowledge regarding metallic materials on scales ranging from the atomic, micro-, meso-, and macroscopic levels has gained importance as of late. Correspondingly, multiscale simulations that combine existing and emerging methods are being employed to incorporate the wide range of time and space scales that are inherent to various disciplines. This Reprint aims to improve our understanding of the structural, microstructural, and physical properties of complex metallic materials via multiscale approaches, including thermodynamics, finite element methods, and ab initio molecular dynamics simulations.