Data and Results for <i>Performance Assessment of High-throughput Gibbs Free Energy Predictions of Crystalline Solids</i>

<p dir="ltr">This data repository was created by Rasmus Fromsejer (Technical University of Denmark) to supplement the research paper "Performance Assessment of High-throughput Gibbs Free Energy Predictions of Crystalline Solids" by Rasmus Fromsejer, Bjørn Maribo-Mogensen, Georgios Kontogeorgis and Xiaodong Liang.</p><p><br></p><p dir="ltr">Fromsejer, Rasmus; Maribo-Mogensen, Bjørn; Kontogeorgis, M. Georgios; Liang, Xiaodong (2024). Technical University of Denmark. Dataset. doi: 10.11583/DTU.27846201. Licensed under CC BY 4.0.</p><p><br></p><p dir="ltr">The dataset consists of two parts, one for the NBS-based data and one for the NIST-JANAF-based data (as described in the paper).</p><p><br></p><p dir="ltr">The data are structured as follows (see README file for more detailed information):</p><p dir="ltr">Datasets:</p><ul><li>Calculations: folders with information and calculation results from MLIP electronic and phonon calculations.</li><li>Databases: contains database(s) with all non-reaction-network data, including calculated and experimental data. This database is used as input for the reaction network.</li></ul><p dir="ltr">Reactions</p><ul><li>the reactions generated for the reaction network (for each compound).</li></ul><p dir="ltr">Results:</p><ul><li>folders with reaction network results (i.e. predictions and associated info) for each temperature.</li></ul><p><br></p><p dir="ltr">Materials Project ids are used to label/identify the compounds.</p>