Vasp Analysis

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.

Source & license

This open-source skill is cataloged on AgentStack and links to its original source — we do not rehost the code.

• Author: chatmaterials
• Source: chatmaterials/vasp-analysis
• License: MIT
• Homepage: https://chatmaterials.github.io/#vasp-analysis

Install and usage instructions live in the source repository linked above.