Core quantum chemistry skills: PySCF, Multiwfn, xyzrender, MOMAP, RDKit, molecular sampling, xTB cluster MD — the foundation for silico-quantum pipelines
概览
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
以下为原文 README 节选，完整内容请查看原文。
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 |
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安装
npx skillfish add silico-quantum/quantum-chem-skills