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A backend-agnostic Phonopy Skill for planning finite-displacement calculations, assembling force data, and guiding band, DOS, and thermal analysis with explicit scientific assumptions.

Materials Discovery

An ASE routing Skill in the computational-chemistry-agent-skills collection that separates workflow preparation from calculator configuration and delegates execution elsewhere.

Computational Chemistry · Materials Discovery

A K-Dense collection Skill with instructions and a local helper for pycalphad TDB equilibrium calculations, exporting molar phase fractions, compositions, and numerical validation records.

Materials Discovery

Cantera Skill (K-Dense) provides instructions and a Python helper for homogeneous ignition calculations, with mechanism provenance, conservation diagnostics, and numerical refinement checks.

Computational Chemistry · Process Optimization

Pymatgen Skill (K-Dense) provides agent instructions and Python helpers for validating materials structures, examining symmetry, planning conversions, building local phase diagrams, and bounding Materials Project queries.

Materials Discovery

A K-Dense Skill with instructions and a Python helper for calibrated 1D NMR FID processing, producing phased spectra, positive peak candidates, signed integrals, and reproducible processing reports.

Spectroscopy

A K-Dense Scientific Agent Skill that guides Datamol-based molecular preparation, similarity analysis, scaffold workflows and conformer handling, with input-validation and reproducibility guidance.

Cheminformatics · Drug Discovery

RDKit Skill (K-Dense) provides procedural guidance, reference material, and Python helpers for molecular parsing, descriptors, similarity screening, substructure filtering, and structure manipulation.

Cheminformatics

DrugAgent is a research multi-agent framework that combines LLM planning with domain-guided code generation to build and evaluate machine-learning workflows for drug discovery.

Molecular Property Prediction · Drug Discovery

STELLA is a research multi-agent framework for biomedical literature and bioinformatics workflows, combining reusable workflow templates, tool orchestration, critique, and optional dynamic tool creation.

Literature & Research · Drug Discovery

ChemAgent (AI4Chem) is a research framework for chemistry and materials tool use, linked to the CheMatAgent paper on tree-search planning, tool execution and ChemToolBench-based training.

Computational Chemistry · Materials Discovery

ChemAgent is a chemical-reasoning research framework that decomposes problems and retrieves reusable memories, with released code for constructing memory pools and running SciBench experiments.

Computational Chemistry

SciAgents is a research multi-agent framework that uses scientific knowledge graphs, LLMs and retrieval tools to develop and critique hypotheses for bio-inspired materials research.

Literature & Research · Materials Discovery

ChatMOF is a code-available research system that uses language-model-guided tools to retrieve MOF data, predict properties and generate structures from natural-language requests.

Materials Discovery

MDCrow is a Python LLM-agent toolset for molecular dynamics workflows, connecting natural-language requests to simulation setup, OpenMM execution, output analysis and scientific information retrieval.

Computational Chemistry

ChemGraph is a Python agent framework that connects natural-language chemistry requests to molecular construction, simulations, analysis, and reporting, with CLI, Python, Streamlit, and MCP interfaces.

Computational Chemistry · Materials Discovery

ChemCP is an MCP App that turns SMILES strings into interactive 2D molecular diagrams and computed descriptors using RDKit.js, with an in-chat viewer for hosts that support MCP Apps.

Cheminformatics

NovoMCP exposes computational chemistry tools through MCP and REST, combining molecular profiling with configurable simulation services, discovery-funnel orchestration, and tool-call auditing.

Computational Chemistry · Drug Discovery

PocketScout MCP equips AI assistants to assess known protein binding sites using public structural, bioactivity, conservation, variant, and literature data before target selection or binder design.

Drug Discovery · Scientific Data

Benchling MCP (longevity-genie) is a Python MCP server that connects AI clients to Benchling notebook entries, biological sequences, projects, and entity search using API credentials.

Lab Automation · Scientific Data