matcraft-kit

name	matcraft-kit
description	A modular Python framework for building and analyzing atomic structures with CLI tools for materials modelling.
when_to_use	Use when you need to build, modify, inspect, or analyze atomic structures.
entry	mckit -h

MatCraft Toolkit (mckit)

Use this skill to streamline and automate materials modeling workflows. The framework is divided into two primary command categories:

Operations (Build & Modify)

Tasks dedicated to creating and manipulating atomic structures.

• Command: mckit operate -h
• Included tools: bulk, supercell, surface, interface, adsorption, defect creation, perturbation, molecule creation, nano crystal, solvation, and vdW stacking.
• Use for: building structures, generating slabs/interfaces, adding defects, making molecules or clusters, and other geometry edits.

Observations (Inspect & Analyze)

Tasks dedicated to analyzing structural properties and verifying geometry.

• Command: mckit observe -h
• Included tools: inspect for structure summaries and basic_check for geometric sanity checks.
• Inspect output: basic structure data, detected molecules, vacuum layers, and slab composition information.

---

Critical Workflow Rule: Always check the structure after any structural modification using: mckit observe inspect [<structure_file>] Never rely solely on intuition—always verify structural integrity programmatically.