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Mis à jour7 mars 2026 à 14:32

Interface and Defect Structure Workflows (2 sub-skills: grain-boundary, heterostructure)

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bjzgcai

bjzgcai/MatClaw

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Métiers associésSOC

Basé sur la classification professionnelle SOC

Ingénieurs des matériauxArchitecture et ingénierie·SOC 17-2131

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3 fichiers

SKILL.md

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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.

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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.