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A modular Python framework for building and analyzing atomic structures with CLI tools for materials modelling.
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Baseado na classificação ocupacional SOC
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.