ClaudSkills / Science & Research / chemistry

Neb Irc Activation Energy

Q: What is a Claude Code skill and how does the Neb Irc Activation Energy skill fit in?

A Claude Code skill is a SKILL.md file that lives under ~/.claude/skills/<name>/ and tells the Claude Code CLI agent how to perform a specific task (instructions, prompts, allowed tools). Skills are auto-discovered at session start. Neb Irc Activation Energy is one of 67,000+ skills indexed in the open ClaudSkills catalog, classified under the Science & Research category. Learn more at https://claudskills.com/learn/what-is-skill-md/.

Category: Science & Research · Sub-category: chemistry · Last updated: 2026-08-16

NEB-IRC activation energy pipeline for reaction barriers using GFN2-xTB and pysisyphus. Optimize reactant and product geometries, run CI-NEB path search, optimize the transition state with a Hessian, verify with IRC (one imaginary mode, endpoints matching reactant/product, single NEB maximum), and report the electronic and Gibbs barriers. Use when you need a transition state, reaction barrier, activation energy, minimum energy path, or intrinsic reaction coordinate. Covers reactant/product atom-ordering pitfalls, feasibility sizing for single-core runs, and thermochemistry corrections. Renders an IRC energy-profile plot and an animated TS imaginary-mode HTML viewer. For 2D reaction scheme drawing use rdkit-chemdraw-cdxml.

Security AStatic scan found no risk patternsHow grading works ›

What this skill does

Neb Irc Activation Energy is a community-contributed Claude Code skill in the chemistry sub-category. It ships as a SKILL.md file that Claude Code auto-discovers under ~/.claude/skills/neb-irc-activation-energy/ and loads when your prompt matches the skill's trigger.

When to invoke it: Use when you need a transition state, reaction barrier, activation energy, minimum energy path, or intrinsic reaction coordinate. Covers reactant/product atom-ordering pitfalls, feasibility sizing for single-core runs, and thermochemistry corrections.

Who uses this skill

The Neb Irc Activation Energy Claude Code skill is built for researchers, data scientists, academics, and analysts working with complex data and scientific literature. It's part of ClaudSkills (also referred to as Claude Skills or Claude Code Skills) — the open community-curated registry of 186,000+ SKILL.md files for Anthropic's Claude Code agent and the wider Claude ecosystem (Claude API, Claude Agent SDK).

How to install

Free

Manual install (2 steps)

mkdir -p ~/.claude/skills/neb-irc-activation-energy
curl -L https://claudskills.com/skills/neb-irc-activation-energy/SKILL.md \
  -o ~/.claude/skills/neb-irc-activation-energy/SKILL.md

Or just download SKILL.md directly and drop it into ~/.claude/skills/neb-irc-activation-energy/. Claude Code auto-discovers it on next session.

Skills live at ~/.claude/skills/neb-irc-activation-energy/SKILL.md on macOS/Linux, or %USERPROFILE%\.claude\skills\neb-irc-activation-energy\SKILL.md on Windows. See the full install guide for step-by-step instructions.

📱 Install from your phone or desktop Telegram

Open @claudskills_bot on Telegram, tap Open Desktop App, and the desktop app installs this skill for you. Or share the bot link with a colleague — they get the same one-tap install. Learn more →

Pro

One-click install via the desktop app

The ClaudSkills desktop app installs any skill directly into ~/.claude/skills/ with one click — no terminal required. Pro starts at $9/mo or $149 lifetime.

Pro

For the full experience including quality scoring and one-click install features for each skill — upgrade to Pro.

See pricing → Download desktop app

Frequently asked questions

How do I install the Neb Irc Activation Energy Claude Code skill?

Install via the ClaudSkills desktop app (one click) or copy SKILL.md from the source repository to ~/.claude/skills/neb-irc-activation-energy/SKILL.md and restart Claude Code. Both flows are detailed at claudskills.com/install/.

What does the Neb Irc Activation Energy skill do?

Is this skill free to install?

Yes. ClaudSkills is an open registry — every skill keeps its source repository's license, and manual install via copy is free. ClaudSkills Pro ($9/mo, $79/yr, or $149 one-time) adds one-click install via the desktop app and a multi-signal Quality Score.

When should I use the Neb Irc Activation Energy skill?

Use Neb Irc Activation Energy when your Claude Code task falls under the Science & Research category — specifically in the chemistry area. Claude Code auto-discovers installed skills and invokes the right one based on the task description, so you can also ask Claude directly (e.g. "use Neb Irc Activation Energy" or describe the task and let Claude pick). Browse related skills at /category/science/.

What is a Claude Code skill and how does the Neb Irc Activation Energy skill fit in?

A Claude Code skill is a SKILL.md file that lives under ~/.claude/skills/<name>/ and tells the Claude Code CLI agent how to perform a specific task (instructions, prompts, allowed tools). Skills are auto-discovered at session start. Neb Irc Activation Energy is one of 67,000+ skills indexed in the open ClaudSkills catalog, classified under the Science & Research category. Learn more at /learn/what-is-a-claude-skill/.

Attribution & license

Source: https://github.com/jaechang-hits/scicraft/blob/HEAD/skills/scientific-computing/neb-irc-activation-energy/SKILL.md
Author: jaechang-hits
Website: https://omicshorizon.ai/en/

Cite this skill

If you reference this skill in a blog post, paper, or documentation, you can cite it as:

APA

jaechang-hits. (2026). Neb Irc Activation Energy [Claude Code skill]. ClaudSkills. https://claudskills.com/skills/neb-irc-activation-energy/

BibTeX

@misc{neb-irc-activation-energy-2026,
  author    = {jaechang-hits},
  title     = {Neb Irc Activation Energy [Claude Code skill]},
  year      = {2026},
  publisher = {ClaudSkills},
  url       = {https://claudskills.com/skills/neb-irc-activation-energy/}
}

Embed this skill

Promote, attribute, or link this skill from your own README, blog post, or documentation. All three snippets are free to use — no sign-up, no API key. More distribution surfaces →

Badge

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Security scan

Grade A · scanned 2026-08-16 — free static scan against the OWASP Agentic Skills Top 10.

No risk patterns were found in any of the ten OWASP-aligned categories. How grading works ›

✓ Prompt injection
✓ Data exfiltration
✓ Supply chain
✓ Reverse shell
✓ Credentials
✓ Execution
✓ Filesystem
✓ Persistence
✓ Obfuscation
✓ Network

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