HADB: A materials-property database for hard-coating alloys

Data-driven approaches are becoming increasingly valuable for modern science, and they are making their way into industrial research and development (R&D). Supervised machine learning of statistical models can utilize databases of materials parameters to speed up the exploration of candidate materials for experimental synthesis and characterization. In this paper we introduce the HADB database, which contains properties of industrially relevant chemically disordered hard-coating alloys, focusing on their thermodynamic, elastic and mechanical properties. We present the technical implementations of the database infrastructure including support for browse, query, retrieval, and API access through the OPTIMADE API to make this data findable, accessible, interoperable, and reusable (FAIR). Finally, we demonstrate the usefulness of the database by training a graph -based machine learning (ML) model to predict elastic properties of hard-coating alloys. The ML model is shown to predict bulk and shear moduli for out out-of-sample alloys with less than 6 GPa mean average error. ; Funding Agencies|Competence Center Functional Nanoscale Materials (FunMat-II) , Sweden (Vinnova) [2016-05156]; Knut and Alice Wallenberg Foundation, Sweden (Wallenberg Scholar Grant) [KAW-2018.0194]; Swedish Government [2020-05402]; Swedish e-Science Research Centre (SeRC) , Sweden; Swedish Research Council (VR) , Sweden [VR-2021-04426]; VR, Sweden [2018-05973]; Swedish Research Council, Sweden; [2009 00971]