Data and code for "High-throughput characterization of transition metal dichalcogenide alloys: Thermodynamic stability and electronic band alignment" doi-10-5281-zenodo-5831087-0 https://doi.org/10.5281/zenodo.5831087 Swedish National Data Service Svensk nationell datatjänst Landing page Data and code for "High-throughput characterization of transition metal dichalcogenide alloys: Thermodynamic stability and electronic band alignment" doi-10-5281-zenodo-5831087-0 https://doi.org/10.5281/zenodo.5831087 Linderälv, Christopher Rahm, J. Magnus Erhart, Paul Swedish National Data Service Svensk nationell datatjänst Landing page This record contains data that support the following publication: High-Throughput Characterization of Transition Metal Dichalcogenide Alloys: Thermodynamic Stability and Electronic Band Alignment by C. Linderälv, J. M. Rahm, and P. Erhart, Chemistry of Materials 34, 9364 (2022) The databases directory contains ASE databases in sqlite format with the results of density functional theory (DFT) calculations, which were used for constructing cluster expansion (CE) models using the icet package. The ces directory contains CE models in icet format. The example-*.py scripts provide very simple demonstrations for how the databases and CE models can be accessed. Access to data through an external actor. Data are freely accessible. Åtkomst till data via extern aktör. Data är fritt tillgängliga. openAccess