Data and code for: Calibrated universal potentials recover the bulk stiffness but not the composition response of tetragonal shear in zirconia solid solutions
收藏资源简介:
Clamped-ion elastic tensors of 90 disordered fluorite ZrO2 solid solutions and six ordered ZrO2 and HfO2 polymorphs, computed with PBEsol-D3 and with four universal machine-learned interatomic potentials (MatterSim, MACE-MP-0, SevenNet-0 and SevenNet-MF-ompa), together with the analysis code that reproduces every number and figure of the accompanying manuscript. The deposit also contains the relaxed cells of both sides, the structure index with the short-range-order cost and the vacancy adjacency, the cell-size consistency test, the arrangement-sensitivity calculations, the DFT input settings read from every submitted input, and the exchange-correlation string of every pseudopotential file header. CHGNet results are included although CHGNet is excluded from the quantitative comparison, so that the exclusion can be audited. recompute_all_reported_numbers.py regenerates every reported value from the deposited tensors, and the figure scripts redraw the panels of the paper from the same data. The manuscript, the Supplemental Material and the rendered figure images are not part of this deposit; they are distributed by the journal.



