Data and Results for Performance Assessment of High-throughput Gibbs Free Energy Predictions of Crystalline Solids
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.
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.
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).
The data are structured as follows (see README file for more detailed information):
Datasets:
- Calculations: folders with information and calculation results from MLIP electronic and phonon calculations.
- 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.
Reactions
- the reactions generated for the reaction network (for each compound).
Results:
- folders with reaction network results (i.e. predictions and associated info) for each temperature.
Materials Project ids are used to label/identify the compounds.
