By name: 2d-materials description: 2D Materials Toolkit (4 sub-skills: band-edges, layer-manipulation, stacking-energy, vacuum-resize)
2D Materials Toolkit
Overview
This skill group covers computational tools for building, manipulating, and analyzing 2D (layered) materials. It corresponds to VASPKIT menu 92 (tasks 920-929) and provides workflows for layer manipulation, vacuum control, band edge alignment, and stacking energy calculations.
Sub-Skills
| Sub-Skill | Directory | Description |
|---|---|---|
| Layer Manipulation | layer-manipulation/ |
Move/center atomic layers, standardize 2D cell orientation, extract monolayers from bulk (VASPKIT 920-923) |
| Vacuum Resize | vacuum-resize/ |
Resize vacuum thickness for slab/2D models, optimize vacuum for convergence testing (VASPKIT 922) |
| Band Edges | band-edges/ |
Band edge alignment relative to vacuum level: work function, ionization potential, electron affinity (VASPKIT 927) |
| Stacking Energy | stacking-energy/ |
Stacking-dependent potential energy surface for layered materials, interlayer binding energy vs lateral displacement (VASPKIT 926) |
Method Decision Guide
Need to prepare a 2D material structure?
--> layer-manipulation/ (center layers, extract monolayer, set orientation)
Need to adjust vacuum for slab calculations?
--> vacuum-resize/ (set vacuum thickness, convergence testing)
Need band edge positions for photocatalysis or heterojunction design?
--> band-edges/ (vacuum level alignment from electrostatic potential)
Need interlayer interaction energy or stacking order preference?
--> stacking-energy/ (PES scan of lateral displacement)
Need to build a 2D heterostructure?
--> layer-manipulation/ + vacuum-resize/ (stack layers, set spacing, add vacuum)
Common Prerequisites
- pymatgen: Structure manipulation, slab generation
- ASE: Structure I/O, calculator interface
- MACE: Fast energy calculations for screening
- Quantum ESPRESSO: DFT-quality electronic structure (band edges, accurate energies)
- numpy, matplotlib: Numerical analysis and plotting