| 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) |
Advanced Structure Models
Overview
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-Skills
| 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) |
Method Decision Guide
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/
Common Prerequisites
- pymatgen: pre-installed (Structure, SlabGenerator, SubstitutionTransformation, etc.)
- ASE: pre-installed (structure manipulation, visualization)
- spglib: pre-installed (symmetry analysis)
- numpy: pre-installed
- Optional:
pip install icet for SQS generation, pip install pymatgen-analysis-defects for advanced defect workflows
