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Agent skill

Oer Overpotential

by Hello-QM in Hello-QM/catgo-LRG

A skill your agent uses when the user asks about OER (oxygen evolution reaction) overpotential, water oxidation catalysis, or the 4-electron water splitting pathway on a surface catalyst.

AGPL-3.0Auto-check passed

Install Oer Overpotential

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

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

GitHub CLI
$ gh skill install Hello-QM/catgo-LRG oer-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/oer .claude/skills/oer-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/

Facts

Skill name
oer-overpotential
GitHub stars
205
Token cost
~1.8k tokens
SKILL.md length
459 words
Files
1
Skills in repo
75
Repo updated
First seen
Licence
AGPL-3.0

At a glance

A skill your agent uses when the user asks about OER (oxygen evolution reaction) overpotential, water oxidation catalysis, or the 4-electron water splitting pathway on a surface catalyst.

  • Works in 5 steps: Create workflow → Build slab + adsorbate structures → For each intermediate, add: geo_opt -->… → …
  • The user asks about OER (oxygen evolution reaction) overpotential
  • SKILL.md covers Theory: 4-Electron Pathway, Discussion Checkpoints, Reference Energies and Complete MCP Workflow, plus 3 more sections
  • Instructions only: no scripts, shell commands, URLs or credentials in SKILL.md

What it does

Oer Overpotential is an agent skill from Hello-QM/catgo-LRG. Use when the user asks about OER (oxygen evolution reaction) overpotential, water oxidation catalysis, or the 4-electron water splitting pathway on a surface catalyst.

Its SKILL.md is about 1.8k 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 OER (oxygen evolution reaction) overpotential
  • Water oxidation catalysis
  • The 4-electron water splitting pathway on a surface catalyst

Example prompts

  • “/oer-overpotential”

Requirements

  • Python 3

Workflow steps

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

  1. Create workflow
  2. Build slab + adsorbate structures
  3. For each intermediate, add: geo_opt --> freq --> gibbs_energy
  4. Add gas-phase references (H2, H2O)
  5. 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

Oer Overpotential loads about 1.8k tokens when it runs. Until then it costs about 46 tokens; SKILL.md has 459 words of instructions outside code blocks.

Always · name and description, kept in context so the agent knows when to use it
~46
When it runs · the whole SKILL.md, loaded when a task matches
~1.8k

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). 459 words, ~1,824 tokens.

Download SKILL.mdSave it as .claude/skills/oer-overpotential/SKILL.md (or your agent's skills folder).
name
oer-overpotential
description
Use when the user asks about OER (oxygen evolution reaction) overpotential, water oxidation catalysis, or the 4-electron water splitting pathway on a surface catalyst.

OER Overpotential Calculation

Theory: 4-Electron Pathway

* + H2O --> *OH  + H+ + e-    (step 1)
*OH      --> *O   + H+ + e-    (step 2)
*O + H2O --> *OOH + H+ + e-   (step 3)
*OOH     --> * + O2 + H+ + e- (step 4)
Free Energy Steps
dG1 = G(*OH)  - G(*)  - G(H2O) + 0.5*G(H2)
dG2 = G(*O)   - G(*OH) + 0.5*G(H2)
dG3 = G(*OOH) - G(*O)  - G(H2O) + 0.5*G(H2)
dG4 = 4.92    - dG1 - dG2 - dG3

Where 4.92 eV = 2 * G(H2O) - 2 * G(H2) (thermodynamic water splitting).

pH Correction

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

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

This shifts the free energy of every (H+ + e-) transfer by -0.059 eV per pH unit (Nernst relation). At pH 0, no correction is needed. At pH 14 (alkaline OER), each step shifts by -0.83 eV.

Overpotential
eta_OER = max(dG1, dG2, dG3, dG4) / e - 1.23 V

The potential-determining step (PDS) is whichever step has the largest dG.

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 0.2-0.5 eV per step.

Discussion Checkpoints

🔴 Must discuss with user:

  • Surface choice — Miller index and termination determine active sites; e.g., RuO2(110) vs (100) have different CUS site geometries and overpotentials
  • Functional — PBE vs SCAN vs PBE+U; must be consistent across ALL intermediates (*OH, *O, *OOH) and the clean slab; mixing functionals invalidates dG values
  • ISPIN — must be 2 for magnetic oxide catalysts (Co3O4, NiFe2O4, etc.); non-spin-polarized calculations give qualitatively wrong adsorption energies

🟡 Recommend confirming:

  • Solvation correction — implicit solvation (VASPsol) or explicit water stabilizes *OH and *OOH by ~0.1-0.3 eV; important for quantitative accuracy
  • Dipole correction (LDIPOL=.TRUE., IDIPOL=3) — corrects spurious electrostatic interactions for asymmetric slabs with polar adsorbates
  • pH value (default: 0) — each step shifts by -0.059*pH eV; alkaline OER (pH 14) shifts each step by -0.83 eV

🟢 Safe defaults:

  • 4-electron mechanism (*OH, *O, *OOH intermediates)
  • dG4 = 4.92 - dG1 - dG2 - dG3 (thermodynamic constraint)
  • CHE reference: G(H+ + e-) = 0.5 * G(H2) at U=0V
Show full SKILL.md (199 more words)Show less

Reference Energies

SpeciesHow to Obtain
G(H2)Gas-phase H2: geo_opt + freq with phase="gas"
G(H2O)Gas-phase H2O: geo_opt + freq with phase="gas"
G(*)Clean slab: geo_opt only (no freq needed if slab is rigid reference)

Using the computational hydrogen electrode (CHE): G(H+ + e-) = 0.5 * G(H2) at U=0V.

Complete MCP Workflow

1. Create workflow
json
{"tool": "catgo_workflow_engine", "arguments": {
  "action": "create", "name": "OER on RuO2(110)"
}}
2. Build slab + adsorbate structures

For each intermediate (*OH, *O, *OOH), build the structure:

json
{"tool": "catgo_structure", "arguments": {
  "action": "slab", "miller_index": [1,1,0], "min_slab_size": 12.0,
  "min_vacuum_size": 15.0
}}
json
{"tool": "catgo_structure", "arguments": {
  "action": "add_atom", "element": "O", "position": [4.2, 3.1, 14.5]
}}
3. For each intermediate, add: geo_opt --> freq --> gibbs_energy
json
{"tool": "catgo_workflow_engine", "arguments": {
  "action": "add_task", "workflow_id": "wf_oer",
  "task_type": "geo_opt",
  "params": {"software": "vasp", "ENCUT": 520, "system_name": "*OH"}
}}
json
{"tool": "catgo_workflow_engine", "arguments": {
  "action": "add_task", "workflow_id": "wf_oer",
  "task_type": "freq", "depends_on": "task_oh_opt",
  "params": {"software": "vasp", "freeze_mode": "layers", "freeze_layers": 4,
             "system_name": "*OH"}
}}
json
{"tool": "catgo_workflow_engine", "arguments": {
  "action": "add_task", "workflow_id": "wf_oer",
  "task_type": "gibbs_energy", "depends_on": ["task_oh_opt", "task_oh_freq"],
  "params": {"phase": "adsorbed", "system_name": "*OH"}
}}

Repeat for *O and *OOH intermediates.

4. Add gas-phase references (H2, H2O)
json
{"tool": "catgo_fetch", "arguments": {
  "action": "molecule", "name": "water"
}}
json
{"tool": "catgo_workflow_engine", "arguments": {
  "action": "add_task", "workflow_id": "wf_oer",
  "task_type": "gibbs_energy", "depends_on": ["task_h2o_opt", "task_h2o_freq"],
  "params": {"phase": "gas", "system_name": "H2O(g)"}
}}
5. Submit
json
{"tool": "catgo_workflow_engine", "arguments": {
  "action": "submit", "workflow_id": "wf_oer"
}}

Python API

python
from catgo.workflow import Workflow

wf = Workflow("OER on RuO2(110)")

# 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)

# Each intermediate: OH, O, OOH
for ads in ["OH", "O", "OOH"]:
    inp = wf.add_task("structure_input", structure=adsorbate_slabs[ads])
    opt = wf.add_task("geo_opt", structure=inp.output.structure,
                      software="vasp", ENCUT=520, system_name=f"*{ads}")
    frq = wf.add_task("freq", structure=opt.output.structure,
                      software="vasp", freeze_mode="layers", freeze_layers=4,
                      system_name=f"*{ads}")
    gib = wf.add_task("gibbs_energy", energy=opt.output.energy,
                      frequencies=frq.output.frequencies,
                      phase="adsorbed", system_name=f"*{ads}")

# Gas-phase references
for mol, name in [("H2", "H2(g)"), ("H2O", "H2O(g)")]:
    inp = wf.add_task("structure_input", structure=gas_molecules[mol])
    opt = wf.add_task("geo_opt", structure=inp.output.structure,
                      software="vasp", system_name=name)
    frq = wf.add_task("freq", structure=opt.output.structure,
                      software="vasp", system_name=name)
    gib = wf.add_task("gibbs_energy", energy=opt.output.energy,
                      frequencies=frq.output.frequencies,
                      phase="gas", system_name=name)

wf.submit()

DAG Structure

clean_slab --> geo_opt
*OH  --> geo_opt --> freq --> gibbs
*O   --> geo_opt --> freq --> gibbs
*OOH --> geo_opt --> freq --> gibbs
H2   --> geo_opt --> freq --> gibbs (gas)
H2O  --> geo_opt --> freq --> gibbs (gas)

Total: ~15 tasks. The 5 branches are independent and run in parallel.

Common Pitfalls

  1. Always use the same ENCUT, EDIFF, k-points for ALL intermediates and the clean slab. Inconsistent settings cause systematic errors in dG.
  2. OOH is weakly bound -- use tight EDIFFG (-0.02 eV/A) and check it does not desorb during optimization.
  3. Gas-phase molecules must use phase="gas" in gibbs_energy.
  4. The clean slab reference does not need freq if you treat it as a rigid reference. But including freq improves accuracy for flexible substrates.
  5. For oxides (RuO2, IrO2), the slab itself already contains O atoms -- ensure adsorbate placement does not overlap with lattice oxygen.

© Hello-QM, AGPL-3.0. Rendered from Markdown: HTML in the file is shown as text, images as links, and headings moved down two levels. Raw file

Files

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

Open the folder on GitHubat commit fd6291b

Compare with similar skills

Oer 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.

Oer Overpotential compared with similar skills
SkillStarsUsed inTokensAuto-checkLicenceRepo updated
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Trailmark Graph Evolutiontrailofbits/skills7.4k—~3.4kAutomated safety check: PassCC-BY-SA-4.0
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Bio Reaction EnumerationGPTomics/bioSkills1.2k2 repos~4.9kAutomated safety check: PassMIT

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Questions about Oer Overpotential

What does Oer Overpotential do?

A skill your agent uses when the user asks about OER (oxygen evolution reaction) overpotential, water oxidation catalysis, or the 4-electron water splitting pathway on a surface catalyst. Oer Overpotential is an agent skill from Hello-QM/catgo-LRG. Use when the user asks about OER (oxygen evolution reaction) overpotential, water oxidation catalysis, or the 4-electron water splitting pathway on a surface catalyst.

When should I use Oer Overpotential?

Oer Overpotential fits situations like: the user asks about OER (oxygen evolution reaction) overpotential; water oxidation catalysis; the 4-electron water splitting pathway on a surface catalyst.

How do I install Oer Overpotential in Claude Code?

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

How do I install Oer Overpotential in Codex?

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

Can I use Oer 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 oer-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/oer-overpotential, .gemini/skills/oer-overpotential, .github/skills/oer-overpotential and .opencode/skills/oer-overpotential in your project.

What does Oer Overpotential need to run?

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

Does Oer 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 Oer 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 Oer Overpotential use?

Oer 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 Oer Overpotential use?

About 1.8k tokens (SKILL.md is roughly 7.3k 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 Oer Overpotential?

Skills that share tags, products or a category with Oer 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 Oer 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.