Jeden Skill in Manus ausführen
mit einem Klick

Jeden Skill in Manus mit einem Klick ausführen

Loslegen

interface

Sterne5

Forks0

Aktualisiert7. März 2026 um 14:32

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

Installation

Mit Codex oder Claude installieren Kopieren Sie diesen Prompt, fügen Sie ihn in Codex, Claude oder einen anderen Assistant ein und lassen Sie die Skill-Seite prüfen und installieren.

In Manus ausführen

Quelle

bjzgcai

bjzgcai/MatClaw

GitHub-Repository öffnen Creator-Repositorys ansehen

Download

In Manus ausführen

Verwandte BerufeSOC

Basierend auf der SOC-Berufsklassifikation

WerkstoffingenieureArchitektur- und Ingenieurberufe·SOC 17-2131

Datei-Explorer

3 Dateien

SKILL.md

readonly

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.

Mehr aus diesem Repository

gleiches Repository

general-tools

bjzgcai/MatClaw

General-purpose research tools index: literature search, plotting, document creation, data analysis, symbolic math. READ THIS when performing non-computation tasks.

2026-03-175

electronic-structure

bjzgcai/MatClaw

Electronic Structure Calculations (8 sub-skills: band-structure, convergence-testing, density-of-states, inverse-participation-ratio, projected-dos, scf-relax, spatially-resolved-dos, vasp-bands)

2026-03-135

structure-tools

bjzgcai/MatClaw

Structure Tools Skills (8 sub-skills: advanced-optimization, format-conversion, input-generation, pdf-analysis, structure-editing, structure-matching, symmetry-analysis, xrd-pattern)

2026-03-135

alloy-disorder

bjzgcai/MatClaw

Alloy Disorder Modeling (2 sub-skills: cluster-expansion, sqs-generation)

2026-03-085

catalysis-electrochem

bjzgcai/MatClaw

Catalysis and Electrochemistry Toolkit (6 sub-skills: band-center, imaginary-freq-correction, implicit-solvation, neb-analysis, reaction-kinetics, thermal-corrections)

2026-03-085

defects-reactions

bjzgcai/MatClaw

Defects and Reactions (13 sub-skills: activation-relaxation-technique, adsorption-energy, configuration-coordinate, defect-thermodynamics, interstitial-defect, migration-barrier, neb-transition-state, point-defect, reaction-pathway,

2026-03-085

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.