Abstract:Accelerated design of novel hard coating materials requires state-of-the-art computational tools, which include data-driven techniques, building databases, and training machine learning models against the databases. In this work, we present a development of a heavily automated highthroughput workflow to build a database of industrially relevant hard coating materials, such as binary and ternary nitrides. We use Vienna Ab initio Simulation package as the density functional theory calculator and the high-through… Show more
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