Computational Chemistry Agent Skills
jinzhezenggroup
Agent skills to run computational-chemistry tasks, used in OpenClaw
128GitHub
OPENAGENTSKILL / DIRECTORY
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Results · “analytical-chemistry”
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Results: 56
analytical-method-validation
K-Dense-AI
Plan, execute, and document validation, verification, and transfer of analytical procedures under the governing framework - ICH Q2(R2) and Q14, USP <1220>/<1225>/<1226>,…
ResearchClaude Code
34KGitHub
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
Arc
Basekick-Labs
High-performance analytical database. 19.9M records/sec ingestion, 8.4M+ rows/sec queries. Ingestion, compaction, SQL, retention, continuous queries — one binary. Open P…
DevopsReview before use
609GitHub
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
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
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
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
38.9KGitHub
Paro
zunor
An AI-native multi-model database unifying SQL, vector, full-text, graph, and sandboxed Python — for transactional, analytical, and agent workloads.
DataReview before use
104GitHub
Oceanbase
oceanbase
The Fastest Distributed Database for Transactional, Analytical, and AI Workloads.
ResearchReview before use
10.2KGitHub
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
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
External platform skills
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