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neb-irc-activation-energy

79 / 100 · Review before installing

Check before installing. Some of what it can do is expected: a coding skill usually runs build and test commands.

By jaechang-hits/SciAgent-Skills (GitHub) · coding · 388 stars · scanned at commit 65d6ceb

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…

Works with any agent that supports SKILL.md skills.

What this skill can do

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Install

Paste this into your terminal. It downloads exactly the version we scanned, not whatever is newest.

if [ -e ~/.agents/skills/'neb-irc-activation-energy' ] || [ -L ~/.agents/skills/'neb-irc-activation-energy' ]; then echo 'A skill folder named neb-irc-activation-energy already exists — not replacing it' >&2; false; else d=$(mktemp -d) && git clone --quiet --filter=blob:none --no-checkout 'https://github.com/jaechang-hits/SciAgent-Skills' "$d" && git -C "$d" checkout --quiet '65d6ceb875e20b751ffb3a6d8ee19516558789e1' -- 'skills/scientific-computing/neb-irc-activation-energy' && mkdir -p ~/.agents/skills && cp -R "$d"/'skills/scientific-computing/neb-irc-activation-energy' ~/.agents/skills/'neb-irc-activation-energy' && rm -rf "$d"; fi

Codex reads ~/.agents/skills directly. For Claude Code, Cursor, Copilot, Gemini CLI, Antigravity or OpenCode, also link it. For Claude Code: ln -s ~/.agents/skills/'neb-irc-activation-energy' ~/.claude/skills/'neb-irc-activation-energy' (other agents: ~/.cursor/skills, ~/.copilot/skills, ~/.gemini/skills, ~/.gemini/config/skills, ~/.config/opencode/skills). Or install through the finder skill, which does both.

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