By name: interface description: Interface and Defect Structure Workflows (2 sub-skills: grain-boundary, heterostructure)
Interface and Defect Structure Workflows
Sub-skills
| 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 |
General Pattern
- Build interface -- use pymatgen generators (GrainBoundaryGenerator, ZSLGenerator, SubstrateAnalyzer) to create atomistic models.
- Relax with MACE -- fast geometry optimization with selective dynamics (fix bulk-like atoms).
- Compute interface energy -- compare slab/interface energy to bulk references.
- Validate with QE -- single-point or full relaxation for key structures.
- Analyze -- energy vs. geometric descriptor plots, structure visualization.
Prerequisites
- Python packages:
pymatgen,ase,mace-torch,numpy,matplotlib. - For QE validation: Quantum ESPRESSO 7.5 (
pw.x) with appropriate pseudopotentials.