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Interface and Defect Structure Workflows (2 sub-skills: grain-boundary, heterostructure)
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Based on SOC occupation classification
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| name | interface |
| description | Interface and Defect Structure Workflows (2 sub-skills: grain-boundary, heterostructure) |
| Skill | Path | Description |
|---|---|---|
| Grain Boundary | grain-boundary/SKILL.md | Construct CSL grain boundaries with pymatgen, relax with MACE, compute GB energies |
| Heterostructure | heterostructure/SKILL.md | Build lattice-matched heterostructures, relax with MACE, compute adhesion energy and interface properties |
pymatgen, ase, mace-torch, numpy, matplotlib.pw.x) with appropriate pseudopotentials.