How do I install the Vasp Analysis skill?

Run npx skillmds@latest add chatmaterials/vasp-analysis in your terminal (requires Node.js), paste this page's agent-chat prompt into Claude, Cursor, or any MCP-connected agent, or download the SKILL.md file and copy it into your agent's skills directory.

Is Vasp Analysis safe to use?

This skill has not completed SkillMD's automated safety review yet. SkillMD never runs a skill's scripts for you; review the SKILL.md before installing.

Which AI agents work with Vasp Analysis?

This skill is tagged as working with Claude Code, Claude.ai, OpenAI Codex. SKILL.md is an open format, so most agents that read a skills directory can load it too.

Is Vasp Analysis free to use?

Yes. Installing skills from SkillMD is free, and the skill stays under its author's original license.

Who published Vasp Analysis?

chatmaterials (@chatmaterials) published this skill. Their other Agent Skills are listed on their SkillMD profile.

Vasp Analysis by chatmaterials — Agent Skill

Name: Vasp Analysis
Author: chatmaterials

Vasp Analysis

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.

chatmaterials 204f1c6 4 files · 4.1 KB Updated Sep 17, 2026

File contents

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.

Frequently asked questions