Agent skill

Chem Sorption Widom

by learningmatter-mit in learningmatter-mit/AtomisticSkills

Calculates Henry coefficient and heat of adsorption for a gas in a porous framework using Widom insertion with any supported MLIP.

MITAuto-check passed

Install Chem Sorption Widom

skills CLI
$ npx skills add learningmatter-mit/AtomisticSkills --skill chem-sorption-widom -a claude-code

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

GitHub CLI
$ gh skill install learningmatter-mit/AtomisticSkills chem-sorption-widom --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/learningmatter-mit/AtomisticSkills.git skills-src && mkdir -p .claude/skills && cp -r skills-src/skills/chem-sorption-widom .claude/skills/chem-sorption-widom && 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
chem-sorption-widom
GitHub stars
176
Token cost
~853 tokens
SKILL.md length
296 words
Files
16 (incl. scripts)
Skills in repo
129
Repo updated
First seen
Licence
MIT

At a glance

Calculates Henry coefficient and heat of adsorption for a gas in a porous framework using Widom insertion with any supported MLIP.

  • SKILL.md covers Goal, Prerequisites, Instructions and Examples, plus 1 more section
  • Runs Python and Shell scripts from its folder

What it does

Chem Sorption Widom is an agent skill from learningmatter-mit/AtomisticSkills. Calculates Henry coefficient and heat of adsorption for a gas in a porous framework using Widom insertion with any supported MLIP.

Its SKILL.md is about 850 tokens, which your agent loads only when the skill is triggered. The skill folder holds 19 other files, including scripts (for example `examples/README.md`, `examples/input_configs.yaml` and `examples/test_widom.sh`).

The repository describes itself as: Integrating AtomisticSkills into Agentic IDEs (Cursor, Claude Code, Codex, Google Antigravity, Hermes Agent, etc). The licence is MIT.

Example prompts

  • “Use the chem-sorption-widom skill to calculate Henry coefficient and heat of adsorption for a gas in a porous framework using Widom insertion with…”
  • “/chem-sorption-widom”

Requirements

  • Python 3
  • A Bash shell

What it can do on your machine

Read from SKILL.md and the folder at commit 6257444. 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

    Ships 12 files in scripts/ (Python and Shell), which the agent can run.

    From the folder's file list and the shell code blocks in SKILL.md.

  • Network

    Links to these hosts (documentation or services it may open):

    • github.com

    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

Chem Sorption Widom loads about 853 tokens when it runs. Until then it costs about 38 tokens; SKILL.md has 296 words of instructions outside code blocks.

Always · name and description, kept in context so the agent knows when to use it
~38
When it runs · the whole SKILL.md, loaded when a task matches
~853

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); the scripts in this folder are not scanned.

SKILL.md

The full file from learningmatter-mit/AtomisticSkills at commit 6257444, republished under its MIT licence (© learningmatter-mit). 296 words, ~853 tokens.

Download SKILL.mdSave it as .claude/skills/chem-sorption-widom/SKILL.md (or your agent's skills folder). This skill also uses 15 other files; get the full folder from GitHub.
name
chem-sorption-widom
description
Calculates Henry coefficient and heat of adsorption for a gas in a porous framework using Widom insertion with any supported MLIP.
metadata.category
materials, chemistry
metadata.venv
fairchem

chem-sorption-widom

Goal

To determine the initial affinity of a porous material (e.g., MOFs, COFs) for a specific gas molecule at infinite dilution. This is done by computing the Henry coefficient ($K_H$) and the isosteric heat of adsorption ($\Delta H_{ads}$) using Widom insertion, calculating interaction energies with a generic Machine Learning Interatomic Potential (MLIP) such as MACE, FairChem, or MatGL.

Prerequisites

  • Input: A relaxed framework structure in CIF (or XYZ) format. The structure should ideally be processed by chem-sorption-relax to ensure proper supercell dimensions.
  • Environment: Depends on the MLIP used (fairchem for FairChem; mlip for MACE and MatGL).

Instructions

  1. Perform Widom Insertion: Use the run_widom.py script, specifying the structure, gas, temperature, and your MLIP of choice.
bash
# (if using fairchem), venv/mlip (if using mace), etc.
${CLAUDE_SKILL_DIR}/../../venv/run fairchem python ${CLAUDE_SKILL_DIR}/scripts/run_widom.py \
    --structure path/to/relaxed_supercell.cif \
    --name MY_FRAMEWORK \
    --calculator fairchem \
    --model-name uma-s-1p2 \
    --task-name omol \
    --gas CO2 \
    --temperature 298 \
    --output-dir ./results
Parameters
  • --structure: Path to the relaxed host framework (must be large enough, see Constraints).
  • --name: Identifier for the output files.
  • --calculator: The backend MLIP (fairchem, mace, matgl).
  • --model-name: Name or path to the MLIP weights (e.g., uma-s-1p1.pt, MACE-MH-1).
  • --task-name: Optional, but highly recommended for multi-task models (e.g., omol for FairChem UMA and MACE-MH).
  • --gas: The adsorbate gas (e.g., CO2, N2, CH4).
  • --temperature: Temperature in Kelvin.
  • --num-insertions: Number of Monte Carlo insertion attempts (default: 50,000).
  • --output-dir: Directory to save the widom_results.json.

Examples

Example 1: Using FairChem UMA-S-1p2 for CO2 adsorption at 298K

bash
${CLAUDE_SKILL_DIR}/../../venv/run fairchem python ${CLAUDE_SKILL_DIR}/scripts/run_widom.py \
    --structure ./results/COF-1_supercell.cif \
    --name COF-1 \
    --calculator fairchem \
    --model-name uma-s-1p2 \
    --task-name omol \
    --gas CO2 \
    --temperature 298 \
    --output-dir ./results

Constraints

  • Cell Size: The periodic boundary conditions of the framework must be large enough ($> 12$ Å minimum interplanar distance) to prevent artificial self-interactions of the inserted gas molecules across boundaries. It is highly recommended to use chem-sorption-relax first.
  • Statistical Noise: Increasing --num-insertions (e.g., to 100,000) improves the convergence of $K_H$ and $\Delta H_{ads}$, at the cost of increased computation time.
  • Model Compatibility: Ensure the selected MLIP and its corresponding task-name are suitable for non-covalent interactions (e.g., omol for UMA, or dispersion-corrected MACE/MatGL models).

Author: Artur Lyssenko Contact: GitHub @arturlyssenko12

© learningmatter-mit, MIT. Rendered from Markdown: HTML in the file is shown as text, images as links, and headings moved down two levels. Raw file

Files

SKILL.md and 15 other files (scripts) in skills/chem-sorption-widom of learningmatter-mit/AtomisticSkills.

  • SKILL.md
  • examples/README.md
  • examples/input_configs.yaml
  • examples/test_widom.sh
  • scripts/run_widom.py
  • scripts/widom_common.py
  • scripts/widom_src/widom/LICENSE
  • scripts/widom_src/widom/NOTICE
  • scripts/widom_src/widom/README.md
  • scripts/widom_src/widom/__init__.py
  • scripts/widom_src/widom/analyze.py
  • scripts/widom_src/widom/pyproject.toml
  • scripts/widom_src/widom/run.py
  • scripts/widom_src/widom/sample_compute_energies.py
  • scripts/widom_src/widom/structure_preparation.py
  • scripts/widom_src/widom/utils.py

Open the folder on GitHubat commit 6257444

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Questions about Chem Sorption Widom

What does Chem Sorption Widom do?

Calculates Henry coefficient and heat of adsorption for a gas in a porous framework using Widom insertion with any supported MLIP. Chem Sorption Widom is an agent skill from learningmatter-mit/AtomisticSkills. Calculates Henry coefficient and heat of adsorption for a gas in a porous framework using Widom insertion with any supported MLIP.

How do I install Chem Sorption Widom in Claude Code?

Run `npx skills add learningmatter-mit/AtomisticSkills --skill chem-sorption-widom -a claude-code`. Or copy the skill folder (skills/chem-sorption-widom in learningmatter-mit/AtomisticSkills) into .claude/skills/chem-sorption-widom in your project. Claude Code loads it when a task matches its description.

How do I install Chem Sorption Widom in Codex?

Run `npx skills add learningmatter-mit/AtomisticSkills --skill chem-sorption-widom -a codex`. Or copy the skill folder (skills/chem-sorption-widom in learningmatter-mit/AtomisticSkills) into .agents/skills/chem-sorption-widom in your project. Codex loads it when a task matches its description.

Can I use Chem Sorption Widom 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 learningmatter-mit/AtomisticSkills --skill chem-sorption-widom -a cursor` (or -a gemini-cli, github-copilot or opencode for the others). To copy it by hand, put the folder in .cursor/skills/chem-sorption-widom, .gemini/skills/chem-sorption-widom, .github/skills/chem-sorption-widom and .opencode/skills/chem-sorption-widom in your project.

What does Chem Sorption Widom need to run?

Going by SKILL.md and its folder, Chem Sorption Widom needs Python and a shell for the scripts in its folder. Our summary lists: Python 3; A Bash shell.

Does Chem Sorption Widom access the network?

SKILL.md names 1 domain. As links in the text: github.com. This is read from the text; nothing was executed.

Is Chem Sorption Widom 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. The check reads SKILL.md only: the scripts in the folder are not scanned, so read them before running anything.

What licence does Chem Sorption Widom use?

Chem Sorption Widom is published under the MIT licence (the repository's licence). It allows redistribution, so the full SKILL.md is shown on this page.

How many tokens does Chem Sorption Widom use?

About 853 tokens (SKILL.md is roughly 3.4k 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 Chem Sorption Widom?

Skills that share tags, products or a category with Chem Sorption Widom: Eol Resistor Calculator (sickn33/agentic-awesome-skills, 47k stars), Metric Calculator (jeremylongshore/tons-of-skills-marketplace, 2.8k stars), Retention Calculator (jeremylongshore/tons-of-skills-marketplace, 2.8k stars) and Throughput Calculator (jeremylongshore/tons-of-skills-marketplace, 2.8k stars). The comparison table on this page puts their stars, adoption, token cost, safety result and licence side by side.

Who maintains Chem Sorption Widom?

learningmatter-mit (a GitHub organization) maintains it in learningmatter-mit/AtomisticSkills, which has 176 GitHub stars. The repository holds 129 skills in this directory. The repository was last updated on October 7, 2026.

Source: learningmatter-mit/AtomisticSkills on GitHub. Facts on this page come from the repository at the commit we read; the author's words are quoted as theirs.