How do I install the Qe Analysis skill?

Run npx skillmds@latest add chatmaterials/qe-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 Qe 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 Qe 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 Qe Analysis free to use?

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

Who published Qe Analysis?

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

Qe Analysis by chatmaterials — Agent Skill

Name: Qe Analysis
Author: chatmaterials

Qe Analysis

Use when the task is to analyze completed or partially completed Quantum ESPRESSO results, including extracting total energies, convergence status, force summaries, comparing multiple QE runs, and summarizing pw.x output directories.

chatmaterials 9a0ca10 4 files · 3.7 KB Updated Sep 17, 2026

File contents

QE Analysis

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

When to use

analyze a completed or incomplete QE run
compare energies across multiple QE directories
summarize SCF or ionic convergence from pw.x output
write a compact report from existing QE results

Use the bundled helpers

scripts/analyze_qe_result.py Summarize a single QE result directory.
scripts/compare_qe_results.py Compare multiple QE result directories by energy and status.
scripts/structure_change_qe.py Compare two QE structures and summarize lattice or coordinate changes.
scripts/analyze_qe_dos.py Extract DOS-oriented summary data from QE DOS output.
scripts/analyze_qe_band.py Extract band-gap-oriented summary data from QE band output.
scripts/analyze_qe_projwfc.py Extract projected-orbital summary data from QE projwfc-like output.
scripts/export_analysis_report.py Export a markdown analysis report from a QE result directory.

Guardrails

Do not treat incomplete scratch-dependent child runs as finalized results.
Distinguish raw extraction from interpretation.
If runs are not comparable, say so explicitly.

Frequently asked questions