| 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
- Capabilities: Building bulk crystals, generating surface slabs with precise termination control, applying structural modifications, etc.
Observations (Inspect & Analyze)
Tasks dedicated to analyzing structural properties and verifying geometry.
- Command:
mckit observe -h
- Capabilities: Calculating structural metrics, inspecting coordination environments, and running validation checks.
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.
