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

Abstract

This 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”.