silico-quantum/quantum-chem-skills
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Core quantum chemistry skills: PySCF, Multiwfn, xyzrender, MOMAP, RDKit, molecular sampling, xTB cluster MD — the foundation for silico-quantum pipelines
概要
Reusable agent skills, reference notes, and small helper scripts for computational chemistry workflows. This repository is a toolbox, not a single Python package. Each installable skill is a directory containing a SKILL.md; some skills also include reference material or executable helpers. Install only the skills you need, then install their scientific software dependencies separately. The repository also contains tadf-screening/, a local Stage 4 MOMAP adapter and example assets. It is not the complete four-stage screening pipeline. See the external silico-quantum/tadf-screening repository for the end-to-end workflow. Clone the repository and choose a skill directory. The following Codex example installs pyscf by symbolic link so repository updates are reflected without copying files: Use a different destination for each agent client: OpenClaw applies realpath-containment checks to workspace and project skill roots.
README
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Quantum Chemistry Skills
Reusable agent skills, reference notes, and small helper scripts for computational chemistry workflows.
This repository is a toolbox, not a single Python package. Each installable skill is a directory containing a SKILL.md; some skills also include reference material or executable helpers. Install only the skills you need, then install their scientific software dependencies separately.
Skills
| Skill | Primary use | External software commonly required |
|---|---|---|
gaussian |
Gaussian input, job, and analysis guidance | Licensed Gaussian installation |
molecular-orbital-analysis |
Indexed orbital cubes and visualization | PySCF; cube viewer; optional Multiwfn |
molecular-sampler |
Extract and sample molecular assemblies | Python 3.10+ standard library |
momap |
MOMAP EVC, spectrum, and ISC workflows | Licensed MOMAP and Gaussian installations |
multiwfn |
Wavefunction and real-space analysis | Multiwfn |
pyscf |
Electronic-structure calculations with PySCF | PySCF, NumPy, SciPy |
rdkit-chemistry |
Molecular construction, conformers, and descriptors | RDKit |
xtb-cluster-md |
Cluster construction and xTB/GFN-FF dynamics | xTB; optional plotting packages |
xyzrender |
Molecular and orbital visualization | xyzrender |
The repository also contains tadf-screening/, a local Stage 4 MOMAP adapter and example assets. It is not the complete four-stage screening pipeline. See the external silico-quantum/tadf-screening repository for the end-to-end workflow.
Install a Skill
Clone the repository and choose a skill directory. The following Codex example installs pyscf by symbolic link so repository updates are reflected without copying files:
git clone https://github.com/silico-quantum/quantum-chem-skills.git
cd quantum-chem-skills
mkdir -p /path/to/project/.agents/skills
test ! -e /path/to/project/.agents/skills/pyscf && \
test ! -L /path/to/project/.agents/skills/pyscf || exit 1
ln -s "$PWD/pyscf" /path/to/project/.agents/skills/pyscf
Use a different destination for each agent client:
| Agent client | Project or workspace scope | Personal scope |
|---|---|---|
| OpenAI Codex | .agents/skills |
~/.agents/skills |
| Claude Code | .claude/skills |
~/.claude/skills |
推奨ツール
別のキーワードを試すか、フィルタを外してください。
インストール
npx skillfish add silico-quantum/quantum-chem-skills