2026-10-12T16:38:07Z https://api.figshare.com/v2/oai

oai:figshare.com:article/33075551 2026-09-29T02:33:46Z category_25258 item_type_3 month_year_09_2026

Amorphous Ni₀.₇₅Fe₀.₂₅O: melt-quench AIMD configurations, DFT+U/Bader oxidation-state analyses, ΔSCF O 1s core-level shifts, and a MACE interatomic potential DAPENG ZHANG (23723361) Computational chemistry amorphous oxide ab initio molecular dynamics oxidation state nickel iron oxide machine-learned interatomic potential DFT+U <p dir="ltr">This dataset accompanies the manuscript "Local Coordination and Site-Resolved Charge Distribution in Amorphous Ni₀.₇₅Fe₀.₂₅O from First-Principles Molecular Dynamics".</p><p dir="ltr"><br></p><p dir="ltr">Amorphous Ni₃₆Fe₁₂O₄₈ (Ni₀.₇₅Fe₀.₂₅O) was generated by melt-quench ab initio molecular dynamics (AIMD) and characterized by spin-polarized DFT+U, Bader charge and occupation-matrix analysis, and ΔSCF O 1s core-level shifts. A MACE machine-learned interatomic potential trained on the AIMD trajectories extends the structures over a sixteenfold range of quench rates (62.5 to 1000 K/ps) and over Ni₁₋ₓFeₓO with 0 ≤ x ≤ 0.5. All amorphous cells are tetragonal (a = b = 8.354 Å, c = 12.531 Å).</p><p dir="ltr"><br></p><p dir="ltr">Version 2 accompanies the revised manuscript. It adds the composition scan, the transferability test of the potential, DFT+U calculations on crystalline reference compounds and on defective NiO supercells, the self-consistent solutions of configuration A1, and the site-level data behind the revised Supporting Information. All version 1 files are retained.</p><p dir="ltr"><br></p><p dir="ltr">All files are provided in a single archive, dataset.tar, which contains the six folder archives listed below together with README.md, README_MLIP.md, example_generate.py, INVENTORY_v2.txt, and MANIFEST_v2.sha256.</p><p dir="ltr"><br></p><p dir="ltr">Contents:</p><p dir="ltr">- structures.zip: final configurations of the six AIMD runs, the 150 MACE-generated rate-scan runs (5 rates × 30 seeds), and the 25 configurations selected for DFT+U single points; v2 adds the 268 MACE-generated composition-scan configurations (x = 0 to 0.5, 35 to 40 per composition) and the source crystal structures of the reference compounds</p><p dir="ltr">- bader.zip: per-site Bader charge tables and raw ACF.dat output for the AIMD runs, plus the pooled per-site Ni table covering the rate scan and the AIMD reference (1116 sites); v2 adds ACF.dat for the reference compounds, the NiO supercell defects, the self-consistent solutions of A1, and the composition-scan DFT+U single points</p><p dir="ltr">- dft.zip: Quantum ESPRESSO inputs (PBE+U, Ni U = 6.2 eV, Fe U = 4.0 eV), scf outputs, and total DOS of the six AIMD runs, together with the 25 rate-scan DFT+U inputs; v2 adds inputs and scf outputs of the reference compounds (10 runs), the NiO supercell with Ni vacancies, O vacancies, and Li substitution (7 static, 2 relaxed), the A1 solutions (6), and the composition-scan DFT+U single points (14), plus the 54 PBE inputs of the transferability test</p><p dir="ltr">- deltascf.zip: site-resolved ΔSCF O 1s core-level shifts of configuration B1 (48 sites) with the coordination-based site classification</p><p dir="ltr">- analysis_data.zip: numerical data behind the manuscript figures; v2 adds the tables behind the revised figures and Supporting Information, named by table or figure number</p><p dir="ltr">- mlip.zip: the trained MACE potential (compiled model for production use, uncompiled checkpoint for fine-tuning) with its training and validation sets (3600/400 frames); v2 adds pbe_validation.extxyz, 54 MACE-generated configurations at x = 0 to 0.75 with their spin-unpolarized PBE energies and forces</p><p dir="ltr"><br></p><p dir="ltr">README.md documents the version 1 inventory, and INVENTORY_v2.txt lists the files added in version 2. README_MLIP.md and example_generate.py provide a ready-to-run path for using the potential without retraining (pip install mace-torch==0.3.16). The energies of the potential are referenced to spin-unpolarized PBE; charge and magnetic analyses require separate spin-polarized DFT+U single points. The potential reproduces PBE forces to within twice its training error up to x = 0.625 in Ni₁₋ₓFeₓO; other metal-to-oxygen ratios and hydrated phases lie outside its training data. Full AIMD trajectories and charge densities are available from the author on reasonable request.</p> 2026-09-29T02:33:46Z Dataset Dataset 10.6084/m9.figshare.33075551.v3 https://figshare.com/articles/dataset/Amorphous_Ni_Fe_O_melt-quench_AIMD_configurations_DFT_U_Bader_oxidation-state_analyses_SCF_O_1s_core-level_shifts_and_a_MACE_interatomic_potential/33075551 CC BY 4.0