Vasp analysis

Agent skill for VASP result analysis, including energies, DOS, bands, magnetism, voltage, and NEB.

Install

npx -y skills add chatmaterials/vasp-analysis

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Use when the task is to analyze completed or partially completed VASP results, including energy extraction, convergence interpretation, structure or force summaries, comparing multiple VASP runs, and writing compact reports from OUTCAR, OSZICAR, INCAR, or POSCAR.

SKILL.md

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VASP Analysis

Use this skill for post-run VASP result analysis rather than workflow setup.

When to use

analyze a completed or incomplete VASP run
compare energies across multiple VASP directories
summarize convergence, forces, or status from OUTCAR and OSZICAR
write a compact status or comparison report from existing results

Use the bundled helpers

scripts/analyze_vasp_result.py Summarize a single VASP result directory.
scripts/compare_vasp_results.py Compare multiple VASP result directories by energy and status.
scripts/structure_change_vasp.py Compare two VASP structures and summarize lattice or coordinate changes.
scripts/analyze_vasp_dos.py Extract DOS-oriented summary data from DOSCAR.
scripts/analyze_vasp_band.py Extract band-gap-oriented summary data from EIGENVAL.
scripts/analyze_vasp_magnetism.py Extract total and local magnetic moments from OUTCAR.
scripts/analyze_vasp_voltage.py Estimate an average insertion voltage from two VASP states.
scripts/analyze_vasp_neb.py Estimate a simple NEB barrier from numbered VASP image directories.
scripts/export_analysis_report.py Export a markdown analysis report from a VASP result directory.

Guardrails

Do not claim a scientific conclusion from an incomplete or unconverged run.
Distinguish raw extraction from interpretation.
If directories are not numerically comparable, say so plainly.