Agent skill

Her Overpotential

A skill your agent uses when the user asks about HER (hydrogen evolution reaction), hydrogen adsorption free energy, or volcano plot descriptor for HER catalysts.

AGPL-3.0Auto-check passed

Install Her Overpotential

skills CLI

$ npx skills add Hello-QM/catgo-LRG --skill her-overpotential -a claude-code

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

GitHub CLI

$ gh skill install Hello-QM/catgo-LRG her-overpotential --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/her .claude/skills/her-overpotential && 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 "her-overpotential" agent skill from https://github.com/Hello-QM/catgo-LRG/tree/main/.claude/skills/her into .claude/skills/her-overpotential/ in this project. Copy the whole folder (SKILL.md and every file beside it), keep the folder name "her-overpotential", 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/her

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 her-overpotential -a codex

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

GitHub CLI

$ gh skill install Hello-QM/catgo-LRG her-overpotential --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/her .agents/skills/her-overpotential && 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 "her-overpotential" agent skill from https://github.com/Hello-QM/catgo-LRG/tree/main/.claude/skills/her into .agents/skills/her-overpotential/ in this project. Copy the whole folder (SKILL.md and every file beside it), keep the folder name "her-overpotential", 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 her-overpotential -a cursor

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

GitHub CLI

$ gh skill install Hello-QM/catgo-LRG her-overpotential --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/her .cursor/skills/her-overpotential && 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 "her-overpotential" agent skill from https://github.com/Hello-QM/catgo-LRG/tree/main/.claude/skills/her into .cursor/skills/her-overpotential/ in this project. Copy the whole folder (SKILL.md and every file beside it), keep the folder name "her-overpotential", 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/her

--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 her-overpotential -a gemini-cli

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

GitHub CLI

$ gh skill install Hello-QM/catgo-LRG her-overpotential --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/her .gemini/skills/her-overpotential && 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 "her-overpotential" agent skill from https://github.com/Hello-QM/catgo-LRG/tree/main/.claude/skills/her into .gemini/skills/her-overpotential/ in this project. Copy the whole folder (SKILL.md and every file beside it), keep the folder name "her-overpotential", 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 her-overpotential

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 her-overpotential -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/her .github/skills/her-overpotential && 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 "her-overpotential" agent skill from https://github.com/Hello-QM/catgo-LRG/tree/main/.claude/skills/her into .github/skills/her-overpotential/ in this project. Copy the whole folder (SKILL.md and every file beside it), keep the folder name "her-overpotential", 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 her-overpotential -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 her-overpotential --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/her .opencode/skills/her-overpotential && 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 "her-overpotential" agent skill from https://github.com/Hello-QM/catgo-LRG/tree/main/.claude/skills/her into .opencode/skills/her-overpotential/ in this project. Copy the whole folder (SKILL.md and every file beside it), keep the folder name "her-overpotential", 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: her-overpotential
GitHub stars: 205
Token cost: ~1.7k tokens
SKILL.md length: 469 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 about HER (hydrogen evolution reaction), hydrogen adsorption free energy, or volcano plot descriptor for HER catalysts.

Works in 6 steps: Create workflow → Build structures → Clean slab branch → …
The user asks about HER (hydrogen evolution reaction)
SKILL.md covers Theory, Discussion Checkpoints, MCP Workflow and Python API, plus 4 more sections
Instructions only: no scripts, shell commands, URLs or credentials in SKILL.md

What it does

Her Overpotential is an agent skill from Hello-QM/catgo-LRG. Use when the user asks about HER (hydrogen evolution reaction), hydrogen adsorption free energy, or volcano plot descriptor for HER catalysts.

Its SKILL.md is about 1.7k 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 about HER (hydrogen evolution reaction)
Hydrogen adsorption free energy
Volcano plot descriptor for HER catalysts

Example prompts

“/her-overpotential”

Requirements

Python 3

Workflow steps

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

Create workflow
Build structures
Clean slab branch
*H branch: geo_opt --> freq --> gibbs
Gas-phase H2 reference
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

Her Overpotential loads about 1.7k tokens when it runs. Until then it costs about 40 tokens; SKILL.md has 469 words of instructions outside code blocks.

Always · name and description, kept in context so the agent knows when to use it: ~40
When it runs · the whole SKILL.md, loaded when a task matches: ~1.7k

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). 469 words, ~1,736 tokens.

Download SKILL.mdSave it as .claude/skills/her-overpotential/SKILL.md (or your agent's skills folder).

name: her-overpotential
description: Use when the user asks about HER (hydrogen evolution reaction), hydrogen adsorption free energy, or volcano plot descriptor for HER catalysts.

HER Overpotential Calculation

Theory

The hydrogen evolution reaction has a single key intermediate:

* + H+ + e- --> *H    (Volmer step)
*H + H+ + e- --> H2   (Heyrovsky step)
   or
2 *H --> H2            (Tafel step)

Sabatier Criterion

The optimal HER catalyst has:

dG_H* = G(*H) - G(*) - 0.5 * G(H2) ~ 0 eV

dG_H* < 0: H binds too strongly (poisoned surface)
dG_H* > 0: H binds too weakly (low coverage, slow Volmer)
dG_H* ~ 0: optimal (top of volcano plot)

pH Correction

At non-zero pH, the proton-transfer step is corrected by:

dG_H*(pH) = dG_H* - 0.059 * pH   (eV, at 298 K)

This shifts the free energy of the (H+ + e-) transfer by -0.059 eV per pH unit (Nernst relation). At pH 0, no correction is needed.

Overpotential

eta_HER = |dG_H*| / e

A perfect catalyst has eta_HER = 0 V. Pt(111) gives dG_H* ~ -0.09 eV.

Important: All G values must be Gibbs free energies (from geo_opt + freq + gibbs_energy chain), NOT raw DFT electronic energies. Using E_DFT instead of G omits ZPE and entropy, leading to errors of ~0.2 eV.

Discussion Checkpoints

🔴 Must discuss with user:

Surface choice — Miller index and termination determine H binding site and dG_H*; e.g., Pt(111) fcc hollow vs MoS2 S-edge give very different results
Functional — must be consistent between H slab, clean slab, and gas-phase H2; PBE vs SCAN can shift dG_H by 0.1-0.3 eV
Competing reactions — on surfaces active for OER/ORR, H adsorption may compete; always check if HER or OER dominates at the operating potential

🟡 Recommend confirming:

Coverage effects — at high H coverage, lateral interactions shift dG_H*; consider testing 1/4 ML vs 1/2 ML vs 1 ML
Zero-point energy correction — ZPE contributes ~0.04 eV to dG_H*; always include freq + gibbs_energy chain rather than using raw DFT energies
Adsorption site — test ontop, bridge, and hollow; report the most stable site (lowest |dG_H*|)

🟢 Safe defaults:

Single intermediate (*H)
dG_H* = G(H) - G() - 0.5*G(H2)
eta_HER = |dG_H*| / e

MCP Workflow

1. Create workflow

json

{"tool": "catgo_workflow_engine", "arguments": {
  "action": "create", "name": "HER on Pt(111)"
}}

2. Build structures

Fetch bulk, cut slab, place H adsorbate:

json

{"tool": "catgo_fetch", "arguments": {
  "action": "crystal", "formula": "Pt", "source": "mp"
}}

json

{"tool": "catgo_structure", "arguments": {
  "action": "slab", "miller_index": [1,1,1],
  "min_slab_size": 12.0, "min_vacuum_size": 15.0
}}

json

{"tool": "catgo_structure", "arguments": {
  "action": "add_atom", "element": "H",
  "position": [2.77, 1.60, 14.2]
}}

Show full SKILL.md (186 more words)Show less

3. Clean slab branch

json

{"tool": "catgo_workflow_engine", "arguments": {
  "action": "add_task", "workflow_id": "wf_her",
  "task_type": "geo_opt",
  "params": {"software": "vasp", "ENCUT": 520, "system_name": "clean_slab"}
}}

4. *H branch: geo_opt --> freq --> gibbs

json

{"tool": "catgo_workflow_engine", "arguments": {
  "action": "add_task", "workflow_id": "wf_her",
  "task_type": "geo_opt",
  "params": {"software": "vasp", "ENCUT": 520, "system_name": "*H"}
}}

json

{"tool": "catgo_workflow_engine", "arguments": {
  "action": "add_task", "workflow_id": "wf_her",
  "task_type": "freq", "depends_on": "task_h_opt",
  "params": {"software": "vasp", "freeze_mode": "layers", "freeze_layers": 4,
             "system_name": "*H"}
}}

json

{"tool": "catgo_workflow_engine", "arguments": {
  "action": "add_task", "workflow_id": "wf_her",
  "task_type": "gibbs_energy",
  "depends_on": ["task_h_opt", "task_h_freq"],
  "params": {"phase": "adsorbed", "system_name": "*H"}
}}

5. Gas-phase H2 reference

json

{"tool": "catgo_workflow_engine", "arguments": {
  "action": "add_task", "workflow_id": "wf_her",
  "task_type": "gibbs_energy",
  "depends_on": ["task_h2_opt", "task_h2_freq"],
  "params": {"phase": "gas", "system_name": "H2(g)"}
}}

6. Submit

json

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

Python API

python

from catgo.workflow import Workflow

wf = Workflow("HER on Pt(111)")

# Clean slab
slab_inp = wf.add_task("structure_input", structure=clean_slab_json)
slab_opt = wf.add_task("geo_opt", structure=slab_inp.output.structure,
                        software="vasp", ENCUT=520)

# *H on slab
h_inp = wf.add_task("structure_input", structure=slab_h_json)
h_opt = wf.add_task("geo_opt", structure=h_inp.output.structure,
                     software="vasp", ENCUT=520)
h_frq = wf.add_task("freq", structure=h_opt.output.structure,
                     software="vasp", freeze_mode="layers", freeze_layers=4)
h_gib = wf.add_task("gibbs_energy", energy=h_opt.output.energy,
                     frequencies=h_frq.output.frequencies, phase="adsorbed")

# Gas-phase H2
h2_inp = wf.add_task("structure_input", structure=h2_json)
h2_opt = wf.add_task("geo_opt", structure=h2_inp.output.structure,
                      software="vasp")
h2_frq = wf.add_task("freq", structure=h2_opt.output.structure,
                      software="vasp")
h2_gib = wf.add_task("gibbs_energy", energy=h2_opt.output.energy,
                      frequencies=h2_frq.output.frequencies, phase="gas")

wf.submit()

DAG Structure

clean_slab --> geo_opt
*H   --> geo_opt --> freq --> gibbs_energy (adsorbed)
H2   --> geo_opt --> freq --> gibbs_energy (gas)

Three independent branches, 7 total tasks.

Interpreting Results

dG_H* (eV)	Interpretation	Action
-0.5 to -0.1	Strong binding, decent catalyst	May need surface modification
-0.1 to +0.1	Near optimal (volcano peak)	Excellent HER catalyst
+0.1 to +0.5	Weak binding, moderate activity	Consider alloying or doping
> +0.5	Too weak, poor HER catalyst	Different material needed

Adsorption Sites for H

Surface Type	Preferred H Site	Typical dG_H*
Pt(111)	fcc hollow	-0.09 eV
MoS2 edge	S-edge top	+0.08 eV
Graphene + N-doped	C adjacent to N	varies

Common Pitfalls

H is small -- use tight EDIFFG (-0.01 eV/A) to ensure proper relaxation.
Only freeze bottom slab layers in freq, not the H atom itself.
For alloy surfaces, test multiple adsorption sites (top, bridge, hollow) and report the most stable one (lowest dG_H*).
Always verify H does not migrate subsurface during geo_opt -- check the final structure with catgo_view.
For MoS2 and 2D materials, the "slab" is the monolayer itself with vacuum. Set freeze_layers=0 and use freeze_mode="none" in freq.

Files

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

Open the folder on GitHubat commit fd6291b

Compare with similar skills

Her Overpotential 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.

Her Overpotential compared with similar skills
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Bio Reaction EnumerationFreedomIntelligence/OpenClaw-Medical-Skills	3.1k	—	~1.9k	Automated safety check: Pass	None	2 mo ago
Trailmark Graph Evolutiontrailofbits/skills	7.4k	—	~3.4k	Automated safety check: Pass	CC-BY-SA-4.0	2 days ago
Trends In Ecology And Evolutionbrycewang-stanford/Awesome-Journal-Skills	1.2k	—	~2.1k	Automated safety check: Pass	MIT	12 days ago
Bio Reaction EnumerationGPTomics/bioSkills	1.2k	2 repos	~4.9k	Automated safety check: Pass	MIT	1 mo ago

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Questions about Her Overpotential

What does Her Overpotential do?

A skill your agent uses when the user asks about HER (hydrogen evolution reaction), hydrogen adsorption free energy, or volcano plot descriptor for HER catalysts. Her Overpotential is an agent skill from Hello-QM/catgo-LRG. Use when the user asks about HER (hydrogen evolution reaction), hydrogen adsorption free energy, or volcano plot descriptor for HER catalysts.

When should I use Her Overpotential?

Her Overpotential fits situations like: the user asks about HER (hydrogen evolution reaction); hydrogen adsorption free energy; volcano plot descriptor for HER catalysts.

How do I install Her Overpotential in Claude Code?

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

How do I install Her Overpotential in Codex?

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

Can I use Her Overpotential 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 her-overpotential -a cursor` (or -a gemini-cli, github-copilot or opencode for the others). To copy it by hand, put the folder in .cursor/skills/her-overpotential, .gemini/skills/her-overpotential, .github/skills/her-overpotential and .opencode/skills/her-overpotential in your project.

What does Her Overpotential need to run?

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

Does Her Overpotential 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 Her Overpotential 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 Her Overpotential use?

Her Overpotential 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 Her Overpotential use?

About 1.7k tokens (SKILL.md is roughly 6.9k 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 Her Overpotential?

Skills that share tags, products or a category with Her Overpotential: Evolution (sickn33/agentic-awesome-skills, 47k stars), Bio Reaction Enumeration (FreedomIntelligence/OpenClaw-Medical-Skills, 3.1k stars), Trailmark Graph Evolution (trailofbits/skills, 7.4k stars) and Trends In Ecology And Evolution (brycewang-stanford/Awesome-Journal-Skills, 1.2k stars). The comparison table on this page puts their stars, adoption, token cost, safety result and licence side by side.

Who maintains Her Overpotential?

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 Her Overpotential

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

HER Overpotential Calculation

Theory

Sabatier Criterion

pH Correction

Overpotential

Discussion Checkpoints

MCP Workflow

1. Create workflow

2. Build structures

3. Clean slab branch

4. *H branch: geo_opt --> freq --> gibbs

5. Gas-phase H2 reference

6. Submit

Python API

DAG Structure

Interpreting Results

Adsorption Sites for H

Common Pitfalls

Files

Compare with similar skills

Similar skills

More from Hello-QM/catgo-LRG

Questions about Her Overpotential