Data and MACE model for “Microscopic origin of polytype-dependent melting in SiC revealed by machine-learning molecular dynamics”

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dc.contributor.authorStojanović, Ljiljana
dc.contributor.authorMagorrian, Samuel
dc.contributor.authorKabalan, Lara
dc.contributor.authorWhite, Richard
dc.contributor.authorThiemann, Fabian
dc.contributor.authorZólyomi, Viktor
dc.contributor.funderHartree National Centre for Digital Innovation
dc.date.accessioned2026-05-29T16:03:39Z
dc.date.issued2026-05-29
dc.description.abstractThis dataset contains: (i) training, validation, and test data in extended XYZ format, generated using density functional theory calculations for crystalline, thermally perturbed, defected, and high-temperature/disordered SiC configurations; (ii) the fine-tuned MACE model for SiC, fine-tuned from the MACE-MP-0b2 foundation model; (iii) representative LAMMPS input files and initial structure files used for phase-coexistence molecular dynamics simulations and RDF/MSD analysis of 3C-, 2H-, and 9R-SiC. These data support the forthcoming article “Microscopic origin of polytype-dependent melting in SiC revealed by machine-learning molecular dynamics”.
dc.identifier.urihttps://edata.stfc.ac.uk/handle/edata/1005
dc.identifier.urihttps://doi.org/10.5286/edata/973
dc.language.isoen_US
dc.rightsBSDen
dc.subject.otherSilicon carbide; SiC polytypes; MACE; machine-learning molecular dynamics; phase-coexistence melting; finite-temperature phonons; lattice dynamics; high-temperature stability
dc.titleData and MACE model for “Microscopic origin of polytype-dependent melting in SiC revealed by machine-learning molecular dynamics”
dc.typeDataset

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