Force-Uncertainty Evaluation in MACE Interatomic Potentials: TiFeTe Trajectories, DFT Benchmarks, Models, and Reproducibility Materials

This record provides the data, trained models, and reproducibility materials supporting the study of force-uncertainty evaluation in MACE interatomic potentials for TiFeTe. The archive contains four 700 K AIMD trajectories (R1–R4), the training dataset, ten canonical MACE committee models, DFT reference calculations, an independent 30-configuration benchmark, direct force-error evidence for Step 868, and a four-point controlled-compression diagnostic at 0.00, 0.10, 0.20, and 0.30 Å. It also includes the data and scripts required to reproduce Figures 3–4 and the associated statistical analyses. The materials support separate evaluation of uncertainty ranking and absolute calibration. Step 868 is not classified as a high-error, out-of-distribution, false-negative, or deployment-threshold-failure configuration. The controlled-compression subset is provided as a local diagnostic and is not presented as an independent generalization benchmark. Analysis and figure-generation scripts are licensed under the MIT License. Data, trained model weights, results, manifests, and documentation are licensed under the Creative Commons Attribution 4.0 International License. VASP POTCAR files are not included.