Data for: High-accuracy thermodynamic properties to the melting point from ab initio calculations aided by machine-learning potentials

Mater., DOI: 10.1038/s41524-022-00956-8 (2023) This data set contains - the training sets (VASP files), - the low moment-tensor-potentials (MTPs) and high-MTPs, - the effective quasiharmonic (QH) potentials, - the free energies, - and the final thermodynamic database (properties) for the four unaries: Nb bcc PBE, Ni fcc PBE, Al fcc PBE, Al fcc LDA, Mg hcp PBE, and Mg hcp LDA.

(niobium, nickel, aluminum, and magnesium) A flowchart and step-by-step methodology are provided in the Supplementary Information of the publication, and a short method in its main text, for the reproduction of the results.