遇见数据集

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

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Zenodo2026-08-05 更新2026-08-13 收录
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资源简介:

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.

提供机构:
Zenodo
创建时间:
2026-08-05
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