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

dc.contributor.author	Magorrian, Samuel
dc.contributor.author	Stojanović, Ljiljana
dc.contributor.author	Kabalan, Lara
dc.contributor.author	Shkurti, Ardita
dc.contributor.author	White, Richard
dc.contributor.author	Thiemann, Fabian
dc.contributor.author	Zólyomi, Viktor
dc.contributor.funder	Hartree National Centre for Digital Innovation
dc.date.accessioned	2025-12-13T15:00:14Z
dc.date.issued	2025
dc.description.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.
dc.identifier.uri	https://edata.stfc.ac.uk/handle/edata/992
dc.identifier.uri	https://doi.org/10.5286/edata/960
dc.language.iso	en
dc.relation.isreferencedby	https://doi.org/10.48550/arXiv.2512.13204
dc.rights	Creative Commons Attribution 4.0 International
dc.rights.uri	https://creativecommons.org/licenses/by/4.0/
dc.title	Training data, model, and results for "Computational tuning of the elastic properties of low- and high-entropy ultra-high temperature ceramics"
dc.type	Collection

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