 Magnetocaloric materials have been identified as a promising solution to reduce energy consumption in cooling applications. This study has developed a computational workflow to identify new materials with desired magnetic and structural properties. The workflow includes screening of potential candidates from a database of M slash Mx, M equals metal, X equals main group element, compounds, followed by evaluation of their structural phase transition and magnetic ordering temperatures. Additionally, doping to Taylor magnetostructural coupling for both known and newly predicted MMX compounds was predicted. Finally, isostructural substitution was suggested as a general approach to engineer magnetocaloric materials. This article was authored by Nuno M. Fortunato, Andreas Taubel, Alberto Marmadoro, and others. We are article.tv, links in the description below.