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A modular Python framework for building and analyzing atomic structures with CLI tools for materials modelling.
Install with Codex or Claude Copy this prompt, paste it into Codex, Claude, or another assistant, and let it review the skill page and install it for you.
Based on SOC occupation classification
Prepare, validate, and submit UMA/fairchem machine-learning interatomic potential calculations on Genkai with the established PJM launcher and UMA virtual environment. Use for MLIP or UMA structure relaxation, molecular dynamics, energy/force inference, GPU calculations, PJM submission, restart preparation, or locating and reporting calculation outputs.
Read surface-research PDFs or JSON records and extract structured reaction, material, and modeling information for downstream agent workflows.
Build realistic oxide-surface candidates: oxygen-vacancy landscapes, adsorbate coverage landscapes, and metal-cluster-on-surface starting structures using ASE, Optuna, and optional UMA/FAIRChem calculators.
Filter and normalize paperread surface-extraction outputs into Agent-ready modeling inputs, including facet equivalence, loaded nanoparticle species, material class, reaction type, and executable modeling task mapping.
Prepare, stage, and summarize LOBSTER bonding-analysis calculations from completed VASP, CP2K, or Quantum ESPRESSO outputs.
Skill for executing ABACUS DFT materials calculations. Help users set up, run, and analyze ABACUS calculations.
| 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 |
mckit)Use this skill to streamline and automate materials modeling workflows. The framework is divided into two primary command categories:
Tasks dedicated to creating and manipulating atomic structures.
mckit operate -hTasks dedicated to analyzing structural properties and verifying geometry.
mckit observe -hCritical 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.