Protocol-specific Quantum ESPRESSO energies and atomic forces for thirteen doped zirconia chemistries
Abstract
This V2.3 release contains 104 protocol-specific PBE single-point calculations for 13 doped-zirconia chemistries. Each chemistry contributes three migration-related structures and five snapshots from frozen MACE molecular dynamics trajectories. The temperature values are nominal thermostat labels. They do not define a PBE equilibrium ensemble. Every primary record includes the selected structure, Quantum ESPRESSO input, text output, XML record, total energy, atomic forces and a frozen MACE-MP-0 prediction. V2.3 adds record-level SCF and spin audits, a machine-readable scope contract, a checkpoint selection policy, chemistry-level bootstrap results and complete calculation evidence for six Mn and Bi numerical sensitivity comparisons. The strict Mn comparisons show that absolute total energies are cutoff sensitive at both 0.002 and 0.005 eV per atom. No global cutoff or k-point convergence claim is made. The MACE PASS, MARGINAL and FAIL fields are dataset-specific operational classes. The same MACE model informed construction and evaluation, so the reported errors are not an independent generalization benchmark. The dataset does not report diffusion coefficients, production mean-squared displacements, Arrhenius activation energies or DFT nudged elastic band barriers. The archive contains 1,133 files. Its SHA-256 is 824111c08cc65e7afd9247de09ca4907b0a3fbe1f2a078173f6668087b214dcc. File-level SHA-256 values and a complete repository manifest are included.
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