Training data, model, and results for "Computational tuning of the elastic properties of low- and high-entropy ultra-high temperature ceramics"

Abstract

This dataset contains: (i) training data, in plaintext xyz format, created via density functional theory simulations (ii) weights for resulting trained MACE-UHTC model (finetuned from MACE-MPA0 as a starting point) (iii) Results of simulations of the properties of group 4 and 5 transition metal rocksalt carbides using the trained model which are described in the forthcoming article “Computational tuning of the elastic properties of low- and high-entropy ultra-high temperature ceramics”

If you use the model and/or any of the data, you must cite the associated preprint/article when available.