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Compute gas-phase thermodynamic quantities (H, S, G) and reaction thermochemistry (ΔH, ΔS, ΔG) using MLIPs with the ideal-gas/rigid-rotor/harmonic-oscillator approximation.
MITAuto-check passed
Install Chem Thermochemistry
$ npx skills add learningmatter-mit/AtomisticSkills --skill chem-thermochemistry -a claude-codeProject install by default; add -g for ~/.claude/skills/.
$ gh skill install learningmatter-mit/AtomisticSkills chem-thermochemistry --agent claude-codeProject scope by default; add --scope user for a personal install. Needs GitHub CLI 2.90.0 or later (public preview).
$ git clone --depth 1 https://github.com/learningmatter-mit/AtomisticSkills.git skills-src && mkdir -p .claude/skills && cp -r skills-src/skills/chem-thermochemistry .claude/skills/chem-thermochemistry && rm -rf skills-srcUse ~/.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/
Install the "chem-thermochemistry" agent skill from https://github.com/learningmatter-mit/AtomisticSkills/tree/main/skills/chem-thermochemistry into .claude/skills/chem-thermochemistry/ in this project. Copy the whole folder (SKILL.md and every file beside it), keep the folder name "chem-thermochemistry", 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 install https://github.com/learningmatter-mit/AtomisticSkills/tree/main/skills/chem-thermochemistryType 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.
$ npx skills add learningmatter-mit/AtomisticSkills --skill chem-thermochemistry -a codexProject install goes to .agents/skills/; add -g for ~/.codex/skills/.
$ gh skill install learningmatter-mit/AtomisticSkills chem-thermochemistry --agent codexProject scope by default (.agents/skills/); add --scope user for a personal install.
$ git clone --depth 1 https://github.com/learningmatter-mit/AtomisticSkills.git skills-src && mkdir -p .agents/skills && cp -r skills-src/skills/chem-thermochemistry .agents/skills/chem-thermochemistry && rm -rf skills-srcUse ~/.agents/skills/ instead of .agents/skills for a personal install.
Codex skills documentation · loads skills from .agents/skills/
Install the "chem-thermochemistry" agent skill from https://github.com/learningmatter-mit/AtomisticSkills/tree/main/skills/chem-thermochemistry into .agents/skills/chem-thermochemistry/ in this project. Copy the whole folder (SKILL.md and every file beside it), keep the folder name "chem-thermochemistry", 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.
$ npx skills add learningmatter-mit/AtomisticSkills --skill chem-thermochemistry -a cursorProject install goes to .agents/skills/; add -g for ~/.cursor/skills/.
$ gh skill install learningmatter-mit/AtomisticSkills chem-thermochemistry --agent cursorProject scope by default (.agents/skills/); add --scope user for a personal install.
$ git clone --depth 1 https://github.com/learningmatter-mit/AtomisticSkills.git skills-src && mkdir -p .cursor/skills && cp -r skills-src/skills/chem-thermochemistry .cursor/skills/chem-thermochemistry && rm -rf skills-srcUse ~/.cursor/skills/ instead of .cursor/skills for a personal install.
Cursor skills documentation · loads skills from .cursor/skills/, .agents/skills/, .claude/skills/, .codex/skills/
Install the "chem-thermochemistry" agent skill from https://github.com/learningmatter-mit/AtomisticSkills/tree/main/skills/chem-thermochemistry into .cursor/skills/chem-thermochemistry/ in this project. Copy the whole folder (SKILL.md and every file beside it), keep the folder name "chem-thermochemistry", 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 https://github.com/learningmatter-mit/AtomisticSkills.git --path skills/chem-thermochemistry--scope user (default) or --scope workspace; --path is the subfolder of the repo that holds the skill; --consent skips the security confirmation prompt.
$ npx skills add learningmatter-mit/AtomisticSkills --skill chem-thermochemistry -a gemini-cliProject install goes to .agents/skills/; add -g for ~/.gemini/skills/.
$ gh skill install learningmatter-mit/AtomisticSkills chem-thermochemistry --agent gemini-cliProject scope by default (.agents/skills/); add --scope user for a personal install.
$ git clone --depth 1 https://github.com/learningmatter-mit/AtomisticSkills.git skills-src && mkdir -p .gemini/skills && cp -r skills-src/skills/chem-thermochemistry .gemini/skills/chem-thermochemistry && rm -rf skills-srcUse ~/.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/
Install the "chem-thermochemistry" agent skill from https://github.com/learningmatter-mit/AtomisticSkills/tree/main/skills/chem-thermochemistry into .gemini/skills/chem-thermochemistry/ in this project. Copy the whole folder (SKILL.md and every file beside it), keep the folder name "chem-thermochemistry", 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.
$ gh skill install learningmatter-mit/AtomisticSkills chem-thermochemistryInstalls 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).
$ npx skills add learningmatter-mit/AtomisticSkills --skill chem-thermochemistry -a github-copilotProject install goes to .agents/skills/; add -g for ~/.copilot/skills/.
$ git clone --depth 1 https://github.com/learningmatter-mit/AtomisticSkills.git skills-src && mkdir -p .github/skills && cp -r skills-src/skills/chem-thermochemistry .github/skills/chem-thermochemistry && rm -rf skills-srcUse ~/.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/
Install the "chem-thermochemistry" agent skill from https://github.com/learningmatter-mit/AtomisticSkills/tree/main/skills/chem-thermochemistry into .github/skills/chem-thermochemistry/ in this project. Copy the whole folder (SKILL.md and every file beside it), keep the folder name "chem-thermochemistry", 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.
$ npx skills add learningmatter-mit/AtomisticSkills --skill chem-thermochemistry -a opencodeOpenCode documents no install command of its own. Project install goes to .agents/skills/; add -g for ~/.config/opencode/skills/.
$ gh skill install learningmatter-mit/AtomisticSkills chem-thermochemistry --agent opencodeProject scope by default (.agents/skills/); add --scope user for a personal install.
$ git clone --depth 1 https://github.com/learningmatter-mit/AtomisticSkills.git skills-src && mkdir -p .opencode/skills && cp -r skills-src/skills/chem-thermochemistry .opencode/skills/chem-thermochemistry && rm -rf skills-srcUse ~/.config/opencode/skills/ instead of .opencode/skills for a personal install.
OpenCode skills documentation · loads skills from .opencode/skills/, .claude/skills/, .agents/skills/
Install the "chem-thermochemistry" agent skill from https://github.com/learningmatter-mit/AtomisticSkills/tree/main/skills/chem-thermochemistry into .opencode/skills/chem-thermochemistry/ in this project. Copy the whole folder (SKILL.md and every file beside it), keep the folder name "chem-thermochemistry", 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
chem-thermochemistry- GitHub stars
- 176
- Token cost
- ~1.4k tokens
- SKILL.md length
- 474 words
- Files
- 348 (incl. scripts)
- Skills in repo
- 129
- Repo updated
- First seen
- Licence
- MIT
At a glance
Compute gas-phase thermodynamic quantities (H, S, G) and reaction thermochemistry (ΔH, ΔS, ΔG) using MLIPs with the ideal-gas/rigid-rotor/harmonic-oscillator approximation.
- Works in 6 steps: Prerequisites → Choosing a Foundation Potential → Calculation Workflow → …
- SKILL.md covers Goal, Background, 1. Prerequisites and 2. Choosing a Foundation…, plus 5 more sections
What it does
Chem Thermochemistry is an agent skill from learningmatter-mit/AtomisticSkills. Compute gas-phase thermodynamic quantities (H, S, G) and reaction thermochemistry (ΔH, ΔS, ΔG) using MLIPs with the ideal-gas/rigid-rotor/harmonic-oscillator approximation.
Its SKILL.md is about 1.4k tokens, which your agent loads only when the skill is triggered. The skill folder holds 351 other files, including scripts (for example `examples/H2O_formation_MACE-OMAT-0-small/README.md`, `examples/H2O_formation_MACE-OMAT-0-small/species_H2/vib/cache.0x+.json` and `examples/H2O_formation_MACE-OMAT-0-small/species_H2/vib/cache.0x-.json`).
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
- “/chem-thermochemistry”
Requirements
- Python 3
Workflow steps
6 steps, taken from the step headings in SKILL.md.
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 1 file in scripts/, 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):
wiki.fysik.dtu.dkjanaf.nist.govgithub.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 Thermochemistry loads about 1.4k tokens when it runs. Until then it costs about 48 tokens; SKILL.md has 474 words of instructions outside code blocks.
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). 474 words, ~1,428 tokens.
Download SKILL.mdSave it as
.claude/skills/chem-thermochemistry/SKILL.md (or your agent's skills folder). This skill also uses 347 other files; get the full folder from GitHub.- name
- chem-thermochemistry
- description
- Compute gas-phase thermodynamic quantities (H, S, G) and reaction thermochemistry (ΔH, ΔS, ΔG) using MLIPs with the ideal-gas/rigid-rotor/harmonic-oscillator approximation.
- metadata.category
- chemistry
- metadata.venv
- mlip
Gas-Phase Thermochemistry Skill
Goal
Compute temperature-dependent thermodynamic quantities — enthalpy ($H$), entropy ($S$), and Gibbs free energy ($G$) — for gas-phase molecules, and reaction thermochemistry ($\Delta H$, $\Delta S$, $\Delta G$) for balanced chemical reactions, using Machine Learning Interatomic Potentials (MLIPs) with ASE's ideal-gas / rigid-rotor / harmonic-oscillator (IGRRHO) framework.
[!IMPORTANT] This skill extends chem-vibration. It reuses the same MLIP-powered Hessian calculation and adds thermodynamic post-processing via
ase.thermochemistry.IdealGasThermo.
Background
The IGRRHO partition function decomposes into independent translational, rotational, vibrational, and electronic contributions:
$$q = q_\text{trans} \cdot q_\text{rot} \cdot q_\text{vib} \cdot q_\text{elec}$$
From the partition function, thermodynamic quantities at temperature $T$ and pressure $P$ are:
- Enthalpy: $H(T) = E_\text{pot} + E_\text{ZPE} + \sum_i \frac{h\nu_i}{e^{h\nu_i/k_BT}-1} + k_BT$ (+ rotational and translational terms)
- Entropy: $S(T,P) = S_\text{trans} + S_\text{rot} + S_\text{vib} + S_\text{elec}$
- Gibbs free energy: $G(T,P) = H(T) - TS(T,P)$
For a balanced reaction, $\Delta X = \sum_\text{products} n_i X_i - \sum_\text{reactants} n_j X_j$ where $X = H, S, G$.
1. Prerequisites
- An MLIP wrapper must be available (
MACEWrapper,MatGLWrapper, orFAIRCHEMWrapper). - ASE must be installed (provides
ase.thermochemistry.IdealGasThermo). - Structures must be molecules or gas-phase species (non-periodic).
2. Choosing a Foundation Potential
Refer to the foundation-potentials skill for model selection.
[!IMPORTANT] For molecular thermochemistry, use models with good force accuracy (e.g.,
MACE-OMAT-0-small,MACE-MH-1withomolhead). Accurate forces are critical for reliable vibrational frequencies and thus thermodynamic quantities.
3. Calculation Workflow
Single-Molecule Mode
Compute absolute H(T), S(T,P), G(T,P) for one species:
${CLAUDE_SKILL_DIR}/../../venv/run mlip python ${CLAUDE_SKILL_DIR}/scripts/calculate_thermochemistry.py \
--molecule H2O \
--temperature 298.15 \
--pressure 101325 \
--model_type mace \
--model_name MACE-OMAT-0-small \
--output_dir research/my_folder/thermoReaction Mode
Compute ΔH, ΔS, ΔG for a balanced gas-phase reaction:
${CLAUDE_SKILL_DIR}/../../venv/run mlip python ${CLAUDE_SKILL_DIR}/scripts/calculate_thermochemistry.py \
--reaction "2H2 + O2 -> 2H2O" \
--temperature 298.15 \
--model_type mace \
--model_name MACE-OMAT-0-small \
--output_dir research/my_folder/reaction_thermoKey Parameters
| Argument | Description |
|---|---|
--molecule | ASE built-in molecule name (single species mode) |
--structure | Path to structure file (single species mode) |
--reaction | Balanced reaction string, e.g., "2H2 + O2 -> 2H2O" |
--temperature | Temperature in K (default: 298.15) |
--pressure | Pressure in Pa (default: 101325) |
--model_type | MLIP backend: mace, matgl, fairchem |
--model_name | Model name (e.g., MACE-OMAT-0-small) |
--spin | Spin multiplicity override as "name:value" pairs (e.g., "O2:1") |
--symmetry_number | Symmetry number override as "name:value" pairs (e.g., "H2:2") |
--fmax | Force convergence for relaxation (default: 0.01 eV/Å) |
--output_dir | Output directory |
Show full SKILL.md (164 more words)Show less
4. Output Files
thermochemistry_results.json: Full results including:- Per species: potential energy, ZPE, vibrational frequencies, H(T), S(T,P), G(T,P)
- Reaction (if applicable): ΔH, ΔS, ΔG in both eV and kJ/mol
- Metadata: temperature, pressure, model, spin, symmetry numbers
5. Examples
H₂O Formation Reaction
See examples/H2O_formation/ for the water formation reaction:
${CLAUDE_SKILL_DIR}/../../venv/run mlip python ${CLAUDE_SKILL_DIR}/scripts/calculate_thermochemistry.py \
--reaction "2H2 + O2 -> 2H2O" \
--temperature 298.15 \
--model_type mace \
--model_name MACE-OMAT-0-small \
--output_dir ${CLAUDE_SKILL_DIR}/examples/H2O_formationNIST reference values for 2H₂(g) + O₂(g) → 2H₂O(g) at 298.15 K:
| Quantity | NIST Value |
|---|---|
| ΔH | −483.65 kJ/mol |
| ΔG | −457.22 kJ/mol |
6. Constraints
- Gas-phase only: This skill uses the ideal-gas approximation. Not applicable to condensed-phase or surface reactions.
- Harmonic approximation: Vibrational contributions assume harmonic potentials. Accuracy degrades for floppy modes and near dissociation.
- Spin and symmetry: The script includes a lookup table for common molecules, but exotic species may need manual
--spinand--symmetry_numberoverrides. - Environments: Scripts require an environment with MLIP packages (
venv/run <venv> ...):mlipfor MACE and MatGL/CHGNet modelsfairchemfor FairChem/UMA models
References
- ASE Thermochemistry module: ASE Documentation
- NIST-JANAF Thermochemical Tables: NIST
- McQuarrie, D.A. "Statistical Mechanics", University Science Books, 2000.
Author: Bowen Deng Contact: GitHub @learningmatter-mit
© 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 347 other files (scripts) in skills/chem-thermochemistry of learningmatter-mit/AtomisticSkills.
- SKILL.md
- examples/H2O_formation_MACE-OMAT-0-small/README.md
- examples/H2O_formation_MACE-OMAT-0-small/species_H2/relax.log
- examples/H2O_formation_MACE-OMAT-0-small/species_H2/vib/cache.0x+.json
- examples/H2O_formation_MACE-OMAT-0-small/species_H2/vib/cache.0x-.json
- examples/H2O_formation_MACE-OMAT-0-small/species_H2/vib/cache.0y+.json
- examples/H2O_formation_MACE-OMAT-0-small/species_H2/vib/cache.0y-.json
- examples/H2O_formation_MACE-OMAT-0-small/species_H2/vib/cache.0z+.json
- examples/H2O_formation_MACE-OMAT-0-small/species_H2/vib/cache.0z-.json
- examples/H2O_formation_MACE-OMAT-0-small/species_H2/vib/cache.1x+.json
- examples/H2O_formation_MACE-OMAT-0-small/species_H2/vib/cache.1x-.json
- examples/H2O_formation_MACE-OMAT-0-small/species_H2/vib/cache.1y+.json
- examples/H2O_formation_MACE-OMAT-0-small/species_H2/vib/cache.1y-.json
- examples/H2O_formation_MACE-OMAT-0-small/species_H2/vib/cache.1z+.json
- examples/H2O_formation_MACE-OMAT-0-small/species_H2/vib/cache.1z-.json
- examples/H2O_formation_MACE-OMAT-0-small/species_H2/vib/cache.eq.json
- examples/H2O_formation_MACE-OMAT-0-small/species_H2O
- … and 331 more
Open the folder on GitHubat commit 6257444
Compare with similar skills
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| Ito Computeaffaan-m/ECC | 275k | 1 repos | ~1.7k | Automated safety check: Pass | MIT | |
| Senior Computer Visiondavila7/claude-code-templates | 32k | 3 repos | ~1.4k | Automated safety check: Pass | MIT | |
| Senior Computer Visionalirezarezvani/claude-skills | 28k | 2 repos | ~3.2k | Automated safety check: Pass | MIT | |
| GCP Computesickn33/agentic-awesome-skills | 47k | 2 repos | ~2.6k | Automated safety check: Pass | MIT | |
| Gsd Phaseopen-gsd/gsd-core | 10k | 1 repos | ~603 | Automated safety check: Notes | MIT |
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Questions about Chem Thermochemistry
What does Chem Thermochemistry do?
Compute gas-phase thermodynamic quantities (H, S, G) and reaction thermochemistry (ΔH, ΔS, ΔG) using MLIPs with the ideal-gas/rigid-rotor/harmonic-oscillator approximation. Chem Thermochemistry is an agent skill from learningmatter-mit/AtomisticSkills. Compute gas-phase thermodynamic quantities (H, S, G) and reaction thermochemistry (ΔH, ΔS, ΔG) using MLIPs with the ideal-gas/rigid-rotor/harmonic-oscillator approximation.
How do I install Chem Thermochemistry in Claude Code?
Run `npx skills add learningmatter-mit/AtomisticSkills --skill chem-thermochemistry -a claude-code`. Or copy the skill folder (skills/chem-thermochemistry in learningmatter-mit/AtomisticSkills) into .claude/skills/chem-thermochemistry in your project. Claude Code loads it when a task matches its description.
How do I install Chem Thermochemistry in Codex?
Run `npx skills add learningmatter-mit/AtomisticSkills --skill chem-thermochemistry -a codex`. Or copy the skill folder (skills/chem-thermochemistry in learningmatter-mit/AtomisticSkills) into .agents/skills/chem-thermochemistry in your project. Codex loads it when a task matches its description.
Can I use Chem Thermochemistry 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-thermochemistry -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-thermochemistry, .gemini/skills/chem-thermochemistry, .github/skills/chem-thermochemistry and .opencode/skills/chem-thermochemistry in your project.
What does Chem Thermochemistry need to run?
SKILL.md names no scripts, command-line tools or credentials: Chem Thermochemistry is instructions for the agent only. Our summary lists: Python 3.
Does Chem Thermochemistry access the network?
SKILL.md names 3 domains. As links in the text: wiki.fysik.dtu.dk, janaf.nist.gov and github.com. This is read from the text; nothing was executed.
Is Chem Thermochemistry 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 Thermochemistry use?
Chem Thermochemistry 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 Thermochemistry use?
About 1.4k tokens (SKILL.md is roughly 5.7k 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 Thermochemistry?
Skills that share tags, products or a category with Chem Thermochemistry: Ito Compute (affaan-m/ECC, 275k stars), Senior Computer Vision (davila7/claude-code-templates, 32k stars), Senior Computer Vision (alirezarezvani/claude-skills, 28k stars) and GCP Compute (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 Chem Thermochemistry?
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.