interface

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Install this agent skill to your Project

npx add-skill https://github.com/majiayu000/claude-skill-registry/tree/main/skills/other/other/interface

SKILL.md

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

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.

Python packages: pymatgen, ase, mace-torch, numpy, matplotlib.
For QE validation: Quantum ESPRESSO 7.5 (pw.x) with appropriate pseudopotentials.