Computational Chemistry Agent Skills
jinzhezenggroup
Agent skills to run computational-chemistry tasks, used in OpenClaw
128GitHub
OPENAGENTSKILL / DIRECTORY
AI Agent Skills
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Results · “chemistry”
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packmol-generate-mixture
jinzhezenggroup
A tool for generating initial packed molecular configurations (XYZ format) from single-molecule structures by calculating box dimensions, writing input scripts, and exec…
ResearchClaude Code
135GitHub
dpdata-cli
jinzhezenggroup
A command-line utility for converting and manipulating over 50 atomic simulation data formats, including outputs from DFT and MD software (VASP, LAMMPS, Gaussian, QE, CP…
DataClaude Code
135GitHub
openbabel
jinzhezenggroup
A versatile CLI tool for converting molecular file formats, generating 3D atomic coordinates from SMILES, rendering 2D chemical structure images, and preparing or extrac…
DesignClaude Code
135GitHub
Scientific Agent Skills
K-Dense-AI
Turn any AI agent into an AI Scientist. The #1 Agent Skills library for science, used by 160,000+ scientists worldwide. 140 ready-to-use skills plus 100+ scientific data…
33.5KGitHub
585GitHub
ChemGraph
argonne-lcf
Agentic framework for computational chemistry and materials science workflows
Agent FrameworksReview before use
157GitHub
Spectrochempy
spectrochempy
SpectroChemPy is a framework for processing, analyzing and modeling spectroscopic data for chemistry with Python
DataReview before use
176GitHub
Pennylane
PennyLaneAI
PennyLane is an open-source quantum software platform for quantum computing, quantum machine learning, and quantum chemistry. Create meaningful quantum algorithms, from…
Ml AutomationReview before use
3.3KGitHub
paper-review
agentscope-ai
Review academic papers for correctness, quality, and novelty using OpenJudge's multi-stage pipeline. Supports PDF files and LaTeX source packages (.tar.gz/.zip). Covers…
ResearchClaude Code
816GitHub
Dgl Lifesci
awslabs
Python package for graph neural networks in chemistry and biology
Geo ScienceReview before use
805GitHub
demis-hassabis
K-Dense-AI
This skill channels the strategic and scientific reasoning of Demis Hassabis, CEO and co-founder of Google DeepMind, AlphaGo and AlphaFold, and 2024 Nobel Prize in Chemi…
ResearchClaude Code
122GitHub
journal-selector
PangenomeAI
Resolve a target food/nutrition journal to its author-guideline skill and formatting constraints. Use at the start of writing, formatting, or submission-prep for a food-…
ResearchClaude Code
31GitHub
chem-bond-dissociation
learningmatter-mit
Calculate homolytic and heterolytic bond dissociation energies (BDEs) for all single bonds in a molecule using MLIPs with RDKit fragmentation.
ChemistryClaude Code
161GitHub
chem-solution-md
learningmatter-mit
Set up and run molecular dynamics simulations of molecules in explicit solvent boxes using Packmol for box construction and MLIPs for dynamics.
ChemistryClaude Code
161GitHub
chem-neb-barrier
learningmatter-mit
Calculate activation barrier using Nudged Elastic Band (NEB) method with MLIPs.
Chemistry · MaterialsClaude Code
161GitHub
External platform skills
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