How do I install the 2d Materials skill?

Run npx skillmds add majiayu000/2d-materials in your terminal (requires Node.js), paste this page's agent-chat prompt into Claude, Cursor, or any MCP-connected agent, or download the SKILL.md file and copy it into your agent's skills directory.

Is 2d Materials safe to use?

This skill has not completed SkillMD's automated safety review yet. Capability flags: docs only. SkillMD never runs a skill's scripts for you; review the SKILL.md before installing.

Which AI agents work with 2d Materials?

This skill is tagged as working with Claude Code, Claude.ai, OpenAI Codex. SKILL.md is an open format, so most agents that read a skills directory can load it too.

Is 2d Materials free to use?

Yes. Installing skills from SkillMD is free, and the skill stays under its author's original license.

Who published 2d Materials?

majiayu000 (@majiayu000) published this skill. Their other Agent Skills are listed on their SkillMD profile.

2d Materials by majiayu000 — Agent Skill

Name: 2d Materials
Rating: 4.2 (5 reviews)
Author: majiayu000

2d Materials

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.

majiayu000 a3e2ce8 2 files · 3.2 KB Updated Sep 9, 2026 567 repo stars

File contents

name: 2d-materials description: 2D Materials Toolkit (4 sub-skills: band-edges, layer-manipulation, stacking-energy, vacuum-resize)

2D Materials Toolkit

Overview

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

---name: 2d-materialsdescription: 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.--- --- 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

Frequently asked questions