This online workshop is organized by the Joint Lab Virtual Materials Design (JLVMD) of the Helmholtz association, which synergistically combines the expertise of more than 60 researchers from four national labs (HereonHZBFZJKIT). Numerous technological advancements are driven by materials development, in fields as diverse as energy, environmental protection, information technology, or medicine and health. Solving major societal challenges strongly depends on the acceleration of materials development. Recognizing that virtual material design itself is emerging as one of the grand challenges in the research field ‘information’ of the Helmholtz association, we have established a joint virtual materials design laboratory. With this workshop, we aim to contribute to building a global community of researchers who want to move from simulations as a tool for understanding materials properties to simulations as a tool for designing the behavior or functionality of materials.