mat-magnetic-density

What problem does it solve?

This Skill calculates magnetic moments and can extract spin density from spin-polarized DFT (VASP) runs, turning raw electronic-structure outputs into interpretable magnetic characterization of materials.

Core Features & Use Cases

• Spin-polarized static DFT execution: Runs VASP via atomate2 using the MPStaticSet preset with appropriate spin polarization settings for magnetic systems.
• Magnetic moments extraction & ordering classification: Parses total magnetization and site-resolved magnetic moments, then classifies ordering (e.g., ferromagnetic vs antiferromagnetic-like) from the sign and magnitude of moments.
• Optional spin-density extraction from CHGCAR: Computes integrated spin magnetization from CHGCAR spin-up/spin-down density when available.
• Optional visualization: Generates a moment-vector style visualization from a structure and parsed moment analysis for quick qualitative inspection.

Use case: Determine whether a transition-metal oxide exhibits the expected magnetic ordering and how the site-resolved moments distribute across atoms, then export structured JSON outputs for downstream analysis.

Quick Start

Ask the assistant to run a spin-polarized static VASP calculation for your structure with the MP preset, then parse the resulting job JSON to produce a magnetic moments analysis file.