Agent skill

Gibbs Free Energy

A skill your agent uses when the user asks for Gibbs free energy, zero-point energy (ZPE), thermal corrections, or thermodynamic properties from DFT + frequency data.

AGPL-3.0Auto-check passed

Install Gibbs Free Energy

skills CLI

$ npx skills add Hello-QM/catgo-LRG --skill gibbs-free-energy -a claude-code

Project install by default; add -g for ~/.claude/skills/.

GitHub CLI

$ gh skill install Hello-QM/catgo-LRG gibbs-free-energy --agent claude-code

Project scope by default; add --scope user for a personal install. Needs GitHub CLI 2.90.0 or later (public preview).

Manual copy

$ git clone --depth 1 https://github.com/Hello-QM/catgo-LRG.git skills-src && mkdir -p .claude/skills && cp -r skills-src/.claude/skills/gibbs .claude/skills/gibbs-free-energy && rm -rf skills-src

Use ~/.claude/skills/ instead of .claude/skills for a personal install. The folder must contain SKILL.md.

Claude Code skills documentation · loads skills from .claude/skills/

Paste into Claude Code

Install the "gibbs-free-energy" agent skill from https://github.com/Hello-QM/catgo-LRG/tree/main/.claude/skills/gibbs into .claude/skills/gibbs-free-energy/ in this project. Copy the whole folder (SKILL.md and every file beside it), keep the folder name "gibbs-free-energy", then confirm the skill loads.

Claude Code copies the folder itself, the same result as the manual copy. Check what it changed before you commit it.

$skill-installer

$skill-installer install https://github.com/Hello-QM/catgo-LRG/tree/main/.claude/skills/gibbs

Type this inside Codex. $skill-installer <name> installs a curated skill from openai/skills. The installer writes to $CODEX_HOME/skills (default ~/.codex/skills). Restart Codex if the skill does not show up.

skills CLI

$ npx skills add Hello-QM/catgo-LRG --skill gibbs-free-energy -a codex

Project install goes to .agents/skills/; add -g for ~/.codex/skills/.

GitHub CLI

$ gh skill install Hello-QM/catgo-LRG gibbs-free-energy --agent codex

Project scope by default (.agents/skills/); add --scope user for a personal install.

Manual copy

$ git clone --depth 1 https://github.com/Hello-QM/catgo-LRG.git skills-src && mkdir -p .agents/skills && cp -r skills-src/.claude/skills/gibbs .agents/skills/gibbs-free-energy && rm -rf skills-src

Use ~/.agents/skills/ instead of .agents/skills for a personal install.

Codex skills documentation · loads skills from .agents/skills/

Paste into Codex

Install the "gibbs-free-energy" agent skill from https://github.com/Hello-QM/catgo-LRG/tree/main/.claude/skills/gibbs into .agents/skills/gibbs-free-energy/ in this project. Copy the whole folder (SKILL.md and every file beside it), keep the folder name "gibbs-free-energy", then confirm the skill loads.

Codex copies the folder itself, the same result as the manual copy. Check what it changed before you commit it.

skills CLI

$ npx skills add Hello-QM/catgo-LRG --skill gibbs-free-energy -a cursor

Project install goes to .agents/skills/; add -g for ~/.cursor/skills/.

GitHub CLI

$ gh skill install Hello-QM/catgo-LRG gibbs-free-energy --agent cursor

Project scope by default (.agents/skills/); add --scope user for a personal install.

Manual copy

$ git clone --depth 1 https://github.com/Hello-QM/catgo-LRG.git skills-src && mkdir -p .cursor/skills && cp -r skills-src/.claude/skills/gibbs .cursor/skills/gibbs-free-energy && rm -rf skills-src

Use ~/.cursor/skills/ instead of .cursor/skills for a personal install.

Cursor skills documentation · loads skills from .cursor/skills/, .agents/skills/, .claude/skills/, .codex/skills/

Paste into Cursor

Install the "gibbs-free-energy" agent skill from https://github.com/Hello-QM/catgo-LRG/tree/main/.claude/skills/gibbs into .cursor/skills/gibbs-free-energy/ in this project. Copy the whole folder (SKILL.md and every file beside it), keep the folder name "gibbs-free-energy", then confirm the skill loads.

Cursor copies the folder itself, the same result as the manual copy. Check what it changed before you commit it.

gemini skills install

$ gemini skills install https://github.com/Hello-QM/catgo-LRG.git --path .claude/skills/gibbs

--scope user (default) or --scope workspace; --path is the subfolder of the repo that holds the skill; --consent skips the security confirmation prompt.

skills CLI

$ npx skills add Hello-QM/catgo-LRG --skill gibbs-free-energy -a gemini-cli

Project install goes to .agents/skills/; add -g for ~/.gemini/skills/.

GitHub CLI

$ gh skill install Hello-QM/catgo-LRG gibbs-free-energy --agent gemini-cli

Project scope by default (.agents/skills/); add --scope user for a personal install.

Manual copy

$ git clone --depth 1 https://github.com/Hello-QM/catgo-LRG.git skills-src && mkdir -p .gemini/skills && cp -r skills-src/.claude/skills/gibbs .gemini/skills/gibbs-free-energy && rm -rf skills-src

Use ~/.gemini/skills/ instead of .gemini/skills for a personal install, then run /skills reload.

Gemini CLI skills documentation · loads skills from .gemini/skills/, .agents/skills/

Paste into Gemini CLI

Install the "gibbs-free-energy" agent skill from https://github.com/Hello-QM/catgo-LRG/tree/main/.claude/skills/gibbs into .gemini/skills/gibbs-free-energy/ in this project. Copy the whole folder (SKILL.md and every file beside it), keep the folder name "gibbs-free-energy", then confirm the skill loads.

Gemini CLI copies the folder itself, the same result as the manual copy. Check what it changed before you commit it.

GitHub CLI

$ gh skill install Hello-QM/catgo-LRG gibbs-free-energy

Installs for Copilot at project scope by default; add --scope user for a personal install. Preview a skill first with gh skill preview. Needs GitHub CLI 2.90.0 or later (public preview).

skills CLI

$ npx skills add Hello-QM/catgo-LRG --skill gibbs-free-energy -a github-copilot

Project install goes to .agents/skills/; add -g for ~/.copilot/skills/.

Manual copy

$ git clone --depth 1 https://github.com/Hello-QM/catgo-LRG.git skills-src && mkdir -p .github/skills && cp -r skills-src/.claude/skills/gibbs .github/skills/gibbs-free-energy && rm -rf skills-src

Use ~/.copilot/skills/ instead of .github/skills for a personal install. Commit .github/skills so cloud agent and code review can use it.

GitHub Copilot skills documentation · loads skills from .github/skills/, .claude/skills/, .agents/skills/

Paste into GitHub Copilot

Install the "gibbs-free-energy" agent skill from https://github.com/Hello-QM/catgo-LRG/tree/main/.claude/skills/gibbs into .github/skills/gibbs-free-energy/ in this project. Copy the whole folder (SKILL.md and every file beside it), keep the folder name "gibbs-free-energy", then confirm the skill loads.

GitHub Copilot copies the folder itself, the same result as the manual copy. Check what it changed before you commit it.

skills CLI

$ npx skills add Hello-QM/catgo-LRG --skill gibbs-free-energy -a opencode

OpenCode documents no install command of its own. Project install goes to .agents/skills/; add -g for ~/.config/opencode/skills/.

GitHub CLI

$ gh skill install Hello-QM/catgo-LRG gibbs-free-energy --agent opencode

Project scope by default (.agents/skills/); add --scope user for a personal install.

Manual copy

$ git clone --depth 1 https://github.com/Hello-QM/catgo-LRG.git skills-src && mkdir -p .opencode/skills && cp -r skills-src/.claude/skills/gibbs .opencode/skills/gibbs-free-energy && rm -rf skills-src

Use ~/.config/opencode/skills/ instead of .opencode/skills for a personal install.

OpenCode skills documentation · loads skills from .opencode/skills/, .claude/skills/, .agents/skills/

Paste into OpenCode

Install the "gibbs-free-energy" agent skill from https://github.com/Hello-QM/catgo-LRG/tree/main/.claude/skills/gibbs into .opencode/skills/gibbs-free-energy/ in this project. Copy the whole folder (SKILL.md and every file beside it), keep the folder name "gibbs-free-energy", then confirm the skill loads.

OpenCode copies the folder itself, the same result as the manual copy. Check what it changed before you commit it.

Facts

Skill name: gibbs-free-energy
GitHub stars: 205
Token cost: ~1.5k tokens
SKILL.md length: 481 words
Files: 1
Skills in repo: 75
Repo updated: Sep 22, 2026
First seen: Oct 7, 2026
Licence: AGPL-3.0

At a glance

A skill your agent uses when the user asks for Gibbs free energy, zero-point energy (ZPE), thermal corrections, or thermodynamic properties from DFT + frequency data.

Works in 5 steps: Create workflow and add structure → Add geo_opt task → Add frequency task → …
The user asks for Gibbs free energy
SKILL.md covers Theory, Discussion Checkpoints, MCP Workflow and Python API, plus 5 more sections
Instructions only: no scripts, shell commands, URLs or credentials in SKILL.md

What it does

Gibbs Free Energy is an agent skill from Hello-QM/catgo-LRG. Use when the user asks for Gibbs free energy, zero-point energy (ZPE), thermal corrections, or thermodynamic properties from DFT + frequency data.

Its SKILL.md is about 1.5k tokens, which your agent loads only when the skill is triggered. It is a single SKILL.md file with no bundled scripts.

The repository describes itself as: AI-driven workbench for computational materials science — interactive 3D structure viewer, natural-language CatBot assistant, visual DAG workflow engine, HPC job submission… The licence is AGPL-3.0.

When your agent uses it

The user asks for Gibbs free energy
Zero-point energy (ZPE)
Thermal corrections
Thermodynamic properties from DFT + frequency data

Example prompts

“/gibbs-free-energy”

Requirements

Python 3

Workflow steps

5 steps, taken from the step headings in SKILL.md.

Create workflow and add structure
Add geo_opt task
Add frequency task
Add gibbs_energy task
Submit

What it can do on your machine

Read from SKILL.md and the folder at commit fd6291b. It shows what the files ask for, not the result of running them.

Tool permissions
Pre-approves nothing: there is no allowed-tools line, so your agent's usual permission prompts apply.
From allowed-tools in the SKILL.md frontmatter.
Runs code
No scripts in the folder and no shell commands in SKILL.md (its code samples are json and python).
From the folder's file list and the shell code blocks in SKILL.md.
Network
No URLs in SKILL.md.
From URLs in SKILL.md, links to its own repository left out.
Credentials
Names no API keys, tokens, secrets or passwords.
From names ending in _API_KEY, _TOKEN, _SECRET, _KEY or _PASSWORD in SKILL.md.

Context cost

Gibbs Free Energy loads about 1.5k tokens when it runs. Until then it costs about 41 tokens; SKILL.md has 481 words of instructions outside code blocks.

Always · name and description, kept in context so the agent knows when to use it: ~41
When it runs · the whole SKILL.md, loaded when a task matches: ~1.5k

Estimates: characters ÷ 4, the usual rule of thumb; real counts depend on the model's tokenizer. Scripts and assets cost tokens only if the agent reads them.

Safety

Auto-check passed

The automated check found no risky patterns in SKILL.md.

Automated static check — not a guarantee. Review scripts before installing. It scans the text of SKILL.md for risky patterns (piping downloads into a shell, reading credential files, hidden Unicode, destructive commands); files beside SKILL.md are not scanned.

SKILL.md

The full file from Hello-QM/catgo-LRG at commit fd6291b, republished under its AGPL-3.0 licence (© Hello-QM). 481 words, ~1,489 tokens.

Download SKILL.mdSave it as .claude/skills/gibbs-free-energy/SKILL.md (or your agent's skills folder).

name: gibbs-free-energy
description: Use when the user asks for Gibbs free energy, zero-point energy (ZPE), thermal corrections, or thermodynamic properties from DFT + frequency data.

Gibbs Free Energy Calculation

Theory

G = E_DFT + ZPE - TS

Where:

E_DFT = electronic energy from geometry optimization (eV)
ZPE = zero-point energy = (1/2) * sum(h * nu_i) for all real frequencies
TS = entropic contribution at temperature T

Phase Modes

Phase	Treatment	When to Use
`adsorbed`	Harmonic approximation: all 3N modes treated as vibrations. No translational/rotational entropy.	Adsorbate on surface slab
`gas`	Ideal gas: translational + rotational + vibrational partition functions (Shomate/statistical mechanics).	Free molecule in gas phase (H2, H2O, O2, etc.)

Frequency Cutoff

Low-frequency modes (< 50 cm-1) in adsorbed species are often numerical noise from frustrated translations/rotations. These are replaced with freq_cutoff (default 50 cm-1) to avoid divergent entropy contributions.

Discussion Checkpoints

🔴 Must discuss with user:

Phase (adsorbed vs gas) — wrong phase gives wrong entropy; adsorbed species use harmonic approximation (no translational/rotational entropy), gas-phase species use ideal gas partition function; the difference is 0.3-0.6 eV for molecules like H2O

🟡 Recommend confirming:

Temperature (default: 298.15 K) — change for high-temperature catalysis (e.g., 600 K for thermal CO2 reduction, 373 K for steam reforming)
Frequency cutoff (default: 50 cm-1) — replaces frustrated translations/rotations below this threshold for adsorbed species; increase to 100 cm-1 if anomalous entropy values appear

🟢 Safe defaults:

Harmonic approximation for adsorbed species
Ideal gas partition function for gas-phase molecules
Pressure = 101325 Pa (1 atm)
freq_cutoff = 50 cm-1

MCP Workflow

Step 1: Create workflow and add structure

json

{"tool": "catgo_workflow_engine", "arguments": {
  "action": "create", "name": "Gibbs energy - OH on Pt(111)"
}}

Step 2: Add geo_opt task

json

{"tool": "catgo_workflow_engine", "arguments": {
  "action": "add_task",
  "workflow_id": "wf_abc123",
  "task_type": "geo_opt",
  "params": {"software": "vasp", "ENCUT": 520, "EDIFFG": -0.02}
}}

Step 3: Add frequency task

json

{"tool": "catgo_workflow_engine", "arguments": {
  "action": "add_task",
  "workflow_id": "wf_abc123",
  "task_type": "freq",
  "depends_on": "task_opt",
  "params": {
    "software": "vasp",
    "freeze_mode": "layers",
    "freeze_layers": 4
  }
}}

Step 4: Add gibbs_energy task

json

{"tool": "catgo_workflow_engine", "arguments": {
  "action": "add_task",
  "workflow_id": "wf_abc123",
  "task_type": "gibbs_energy",
  "depends_on": ["task_opt", "task_freq"],
  "params": {
    "phase": "adsorbed",
    "temperature": 298.15,
    "freq_cutoff": 50
  }
}}

Step 5: Submit

json

{"tool": "catgo_workflow_engine", "arguments": {
  "action": "submit", "workflow_id": "wf_abc123"
}}

Python API

python

from catgo.workflow import Workflow

wf = Workflow("Gibbs energy - OH on Pt(111)")

inp = wf.add_task("structure_input", structure=slab_oh_json)

opt = wf.add_task("geo_opt",
    structure=inp.output.structure,
    software="vasp", ENCUT=520, EDIFFG=-0.02)

frq = wf.add_task("freq",
    structure=opt.output.structure,
    software="vasp",
    freeze_mode="layers", freeze_layers=4)

gib = wf.add_task("gibbs_energy",
    energy=opt.output.energy,
    frequencies=frq.output.frequencies,
    phase="adsorbed",
    temperature=298.15,
    freq_cutoff=50)

wf.submit()

Output References

python

gib.output.gibbs        # G in eV
gib.output.zpe          # ZPE in eV
gib.output.entropy      # TS in eV
gib.output.enthalpy     # H in eV

Checking Results

json

{"tool": "catgo_workflow_engine", "arguments": {
  "action": "get_result", "workflow_id": "wf_abc123", "task_id": "task_gibbs"
}}

Key Parameters

Parameter	Default	Description
`phase`	`"adsorbed"`	`"adsorbed"` (harmonic) or `"gas"` (ideal gas)
`temperature`	`298.15`	Temperature in Kelvin
`freq_cutoff`	`50`	Replace frequencies below this (cm-1) with this value. Adsorbed phase only.
`pressure`	`101325`	Pressure in Pa. Gas phase only.

Show full SKILL.md (203 more words)Show less

Why Gibbs Free Energy Matters

For reaction energy diagrams (OER, HER, CO2RR, NRR), you must use Gibbs free energies, not raw DFT electronic energies. The difference matters:

Contribution	Typical magnitude
ZPE (zero-point energy)	+0.05 to +0.5 eV
-TS (entropic correction)	-0.1 to -0.6 eV
Total correction (G - E_DFT)	-0.1 to +0.3 eV

Gas-phase molecules (H2, H2O, CO2, N2) have large translational and rotational entropy contributions. Adsorbed species lose these degrees of freedom, so the correction differs significantly between gas and adsorbed phases. Omitting the gibbs_energy step introduces systematic errors of 0.2-0.5 eV per reaction step.

Every species in a reaction (intermediates AND gas-phase references) must go through: geo_opt --> freq --> gibbs_energy.

Common Pitfalls

Never skip the freq task -- ZPE and TS require vibrational frequencies.
For adsorbed species, always freeze slab bottom layers in freq calculation.
Gas-phase references (H2, H2O, CO2, N2, NH3) must use phase="gas" to include translational and rotational entropy.
The energy input must come from geo_opt (relaxed), not single_point.
If you get anomalously large entropy, check for near-zero frequencies -- increase freq_cutoff or verify the structure is properly relaxed.
Never use raw DFT energies (E_DFT) in reaction energy diagrams. Always complete the full chain: geo_opt --> freq --> gibbs_energy.

Files

Just SKILL.md in .claude/skills/gibbs of Hello-QM/catgo-LRG.

Open the folder on GitHubat commit fd6291b

Compare with similar skills

Gibbs Free Energy next to the 5 skills that share the most tags, products or categories with it. Stars are the repository's; “used in” counts other GitHub owners with a copy.

Gibbs Free Energy compared with similar skills
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Energy Procurementaffaan-m/ECC	277k	4 repos	~7.4k	Automated safety check: Pass	Apache-2.0	today
Energy Procurementaffaan-m/ECC	277k	2 repos	~2.5k	Automated safety check: Pass	Apache-2.0	today
Zero Trustsickn33/agentic-awesome-skills	47k	2 repos	~3.2k	Automated safety check: Pass	MIT	yesterday
Energy Procurementsickn33/agentic-awesome-skills	47k	2 repos	~7.4k	Automated safety check: Pass	MIT	2 days ago
Cloudflare Zero Trustsickn33/agentic-awesome-skills	47k	2 repos	~2.8k	Automated safety check: Warn	MIT	2 days ago

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Questions about Gibbs Free Energy

What does Gibbs Free Energy do?

A skill your agent uses when the user asks for Gibbs free energy, zero-point energy (ZPE), thermal corrections, or thermodynamic properties from DFT + frequency data. Gibbs Free Energy is an agent skill from Hello-QM/catgo-LRG. Use when the user asks for Gibbs free energy, zero-point energy (ZPE), thermal corrections, or thermodynamic properties from DFT + frequency data.

When should I use Gibbs Free Energy?

Gibbs Free Energy fits situations like: the user asks for Gibbs free energy; zero-point energy (ZPE); thermal corrections; thermodynamic properties from DFT + frequency data.

How do I install Gibbs Free Energy in Claude Code?

Run `npx skills add Hello-QM/catgo-LRG --skill gibbs-free-energy -a claude-code`. Or copy the skill folder (.claude/skills/gibbs in Hello-QM/catgo-LRG) into .claude/skills/gibbs-free-energy in your project. Claude Code loads it when a task matches its description.

How do I install Gibbs Free Energy in Codex?

Run `npx skills add Hello-QM/catgo-LRG --skill gibbs-free-energy -a codex`. Or copy the skill folder (.claude/skills/gibbs in Hello-QM/catgo-LRG) into .agents/skills/gibbs-free-energy in your project. Codex loads it when a task matches its description.

Can I use Gibbs Free Energy in Cursor, Gemini CLI or GitHub Copilot?

Cursor, Gemini CLI, GitHub Copilot and OpenCode also load SKILL.md folders. With the skills CLI, run `npx skills add Hello-QM/catgo-LRG --skill gibbs-free-energy -a cursor` (or -a gemini-cli, github-copilot or opencode for the others). To copy it by hand, put the folder in .cursor/skills/gibbs-free-energy, .gemini/skills/gibbs-free-energy, .github/skills/gibbs-free-energy and .opencode/skills/gibbs-free-energy in your project.

What does Gibbs Free Energy need to run?

SKILL.md names no scripts, command-line tools or credentials: Gibbs Free Energy is instructions for the agent only. Our summary lists: Python 3.

Does Gibbs Free Energy access the network?

SKILL.md contains no URLs. Any network use would come from the scripts or tools the agent runs. This is read from the text; nothing was executed.

Is Gibbs Free Energy safe to install?

Our automated static check of SKILL.md found no risky patterns, such as piping downloads into a shell, reading credential files or hidden Unicode. It is not a guarantee. Review the folder before installing.

What licence does Gibbs Free Energy use?

Gibbs Free Energy is published under the AGPL-3.0 licence (the repository's licence). It allows redistribution, so the full SKILL.md is shown on this page.

How many tokens does Gibbs Free Energy use?

About 1.5k tokens (SKILL.md is roughly 6k characters). Agents keep only the skill's name and description in context until a task matches; then they load SKILL.md in full.

What are the alternatives to Gibbs Free Energy?

Skills that share tags, products or a category with Gibbs Free Energy: Energy Procurement (affaan-m/ECC, 277k stars), Energy Procurement (affaan-m/ECC, 277k stars), Zero Trust (sickn33/agentic-awesome-skills, 47k stars) and Energy Procurement (sickn33/agentic-awesome-skills, 47k stars). The comparison table on this page puts their stars, adoption, token cost, safety result and licence side by side.

Who maintains Gibbs Free Energy?

Hello-QM (a GitHub user) maintains it in Hello-QM/catgo-LRG, which has 205 GitHub stars. The repository holds 75 skills in this directory. The repository was last updated on September 22, 2026.

Source: Hello-QM/catgo-LRG on GitHub. Facts on this page come from the repository at the commit we read; the author's words are quoted as theirs.

Install Gibbs Free Energy

Facts

At a glance

What it does

When your agent uses it

Example prompts

Requirements

Workflow steps

What it can do on your machine

Tool permissions

Runs code

Network

Credentials

Context cost

Safety

SKILL.md

Gibbs Free Energy Calculation

Theory

Phase Modes

Frequency Cutoff

Discussion Checkpoints

MCP Workflow

Step 1: Create workflow and add structure

Step 2: Add geo_opt task

Step 3: Add frequency task

Step 4: Add gibbs_energy task

Step 5: Submit

Python API

Output References

Checking Results

Key Parameters

Why Gibbs Free Energy Matters

Common Pitfalls

Files

Compare with similar skills

Similar skills

More from Hello-QM/catgo-LRG

Questions about Gibbs Free Energy