Data and code for "High-throughput characterization of transition metal dichalcogenide alloys: Thermodynamic stability and electronic band alignment"

<p>This record contains data that support the following publication:</p> <p><em>High-Throughput Characterization of Transition Metal Dichalcogenide Alloys: Thermodynamic Stability and Electronic Band Alignment</em><br> by C. Linder&auml;lv, J. M. Rahm, and P. Erhart, <a href="https://doi.org/10.1021/acs.chemmater.2c01176">Chemistry of Materials <strong>34</strong>, 9364 (2022)</a></p> <p>The <em>databases</em> directory contains <a href="https://wiki.fysik.dtu.dk/ase/ase/db/db.html">ASE databases</a> in sqlite format with the results of density functional theory (DFT) calculations, which were used for constructing cluster expansion (CE) models using the <a href="https://icet.materialsmodeling.org/">icet package</a>.</p> <p>The <em>ces</em> directory contains CE models in icet format.</p> <p>The <em>example-*.py</em> scripts provide very simple demonstrations for how the databases and CE models can be accessed.</p>