Reproducibility package for "Static DFT Agreement and Direction-Dependent Strain-Reversal Response Favor Different Mg–Y Interatomic Potentials: Identical-Start Tests"

作者：Jia Bao Shang, Bai Lin Lü, Tian Li, Jian Guan, Xiao Ren, Xu Dong Sun, Chao Zhao, Jia Jun Ma, Zi Jian Wei, Zhi Zhuo Liu, Jia Chen Su, Wen Yi Yan · 发表于：Zenodo (CERN European Organization for Nuclear Research) · 年份：2026 · DOI：10.5281/zenodo.21806152 · 研究领域：Physics、Statistical physics、Materials science、Computer science、Condensed matter physics、Data mining

This archive contains the processed data, analysis and figure-generation scripts, representative molecular-dynamics inputs and outputs, Quantum ESPRESSO inputs and final outputs, statistical tables, and validation records supporting the associated manuscript. It reproduces the 18-condition Mg–solute response matrix, the ten-seed Mg–Y direction tests, structure-coupled analyses, and the finite-cell site-energy hierarchy and in-plane-size checks. Large regenerable Quantum ESPRESSO scratch files and nonessential raw molecular-dynamics trajectories are excluded as documented in README.md. SHA-256 manifests are included. Third-party interatomic-potential and pseudopotential files retain their original provenance and terms.