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Advanced Structure Models (8 sub-skills: alloy-builder, defect-builder, heterostructure, moire-superlattice, nanowire-nanotube, quantum-dot, supercell-builder, surface-builder)
Codex 또는 Claude로 설치 이 Prompt를 복사해 Codex, Claude 또는 다른 어시스턴트에 붙여 넣으면 Skill 페이지를 검토하고 설치를 진행할 수 있습니다.
SOC 직업 분류 기준
General-purpose research tools index: literature search, plotting, document creation, data analysis, symbolic math. READ THIS when performing non-computation tasks.
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)
Structure Tools Skills (8 sub-skills: advanced-optimization, format-conversion, input-generation, pdf-analysis, structure-editing, structure-matching, symmetry-analysis, xrd-pattern)
Alloy Disorder Modeling (2 sub-skills: cluster-expansion, sqs-generation)
Catalysis and Electrochemistry Toolkit (6 sub-skills: band-center, imaginary-freq-correction, implicit-solvation, neb-analysis, reaction-kinetics, thermal-corrections)
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,
| name | structure-models |
| description | Advanced Structure Models (8 sub-skills: alloy-builder, defect-builder, heterostructure, moire-superlattice, nanowire-nanotube, quantum-dot, supercell-builder, surface-builder) |
This skill group covers construction of advanced structural models for computational materials science. It corresponds to VASPKIT menu 08 (tasks 800--827) and provides equivalent functionality using Python tools (pymatgen, ASE, spglib), with output in CIF, POSCAR, and QE input formats.
| Sub-Skill | Directory | Description |
|---|---|---|
| Supercell Builder | supercell-builder/ | Build supercells (diagonal and non-diagonal), orthogonal supercells from non-orthogonal cells. (VASPKIT 800, 401) |
| Surface Builder | surface-builder/ | Build surface slabs by Miller indices using pymatgen SlabGenerator. (VASPKIT 803) |
| Alloy Builder | alloy-builder/ | Random substitutional alloys, SQS (Special Quasi-random Structure) generation. (VASPKIT 802) |
| Heterostructure | heterostructure/ | Build heterostructures from two slabs, lattice matching. (VASPKIT 804) |
| Nanowire/Nanotube | nanowire-nanotube/ | Build nanowires, nanotubes, quantum dots, nanoribbons. (VASPKIT 806--808) |
| Defect Builder | defect-builder/ | Build point defects (vacancies, substitutions, interstitials) in supercells. (VASPKIT 821--822) |
Need a supercell?
Simple NxNxN --> supercell-builder/ (make_supercell)
Orthogonal from non-orthogonal --> supercell-builder/ (CubicSupercellTransformation)
Need a surface slab?
--> surface-builder/ (SlabGenerator by Miller index)
Need an alloy model?
Random alloy --> alloy-builder/ (random substitution)
Ordered representative --> alloy-builder/ (SQS via icet or pymatgen)
Need a heterostructure (interface)?
--> heterostructure/ (ZSLGenerator for lattice matching)
Need a nanostructure?
Nanowire --> nanowire-nanotube/ (carve from bulk)
Nanotube --> nanowire-nanotube/ (roll a sheet)
Nanoribbon --> nanowire-nanotube/ (cut from 2D sheet)
Need a defect model?
Vacancy, substitution, interstitial --> defect-builder/
pip install icet for SQS generation, pip install pymatgen-analysis-defects for advanced defect workflows