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tools computational chemistry AI Skills

Discover tools computational chemistry skills, compare source repositories and read the instructions for each workflow.

Categories: tools computational chemistry

Showing 721–744 of 830

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GitHub

lucy-ngdereplicate

steinbeck

Dereplication only - match observed 13C shifts against reference databases to identify known compounds. Use for quick checks if a compound is already known before deciding whether full CASE is needed.

GitHub

dpd

yui-synth-lab

Work with Dynamic Prime Directive (DPD) system - analyze empathy/coherence/dissonance weights, view DPD evolution history, debug weight calculations

GitHub

advanced

PhantasticUniverse

Particle-Lenia hybrid systems, bioelectric patterns, and Flow-Lenia mass-conserving dynamics. Use when implementing hybrid simulations, reaction-diffusion systems, or mass-conserving CA.

GitHub

analysis

PhantasticUniverse

Symmetry analysis, Lyapunov exponent chaos detection, and period detection APIs. Use when analyzing CA states, detecting patterns, measuring stability, or classifying dynamic behavior.

GitHub

lenia-core

PhantasticUniverse

Core Lenia engine API, stable parameters, multi-species presets, and growth functions. Use when working on the simulation engine, configuring organisms, or debugging parameter issues.

GitHub

3d-lenia

PhantasticUniverse

3D volumetric Lenia engine, presets, slice visualization, and GPU pipeline. Use when working on 3D simulation, volumetric rendering, or 3D organism presets.

GitHub

bias-assessment

DTMC-marketplace

Evaluate AI systems for fairness using demographic parity, equalized odds, and bias detection techniques with mitigation strategies.

GitHub

adr-integration

zircote

This skill should be used when the user asks about "ADR integration", "ADR CI/CD", "ADR tooling", "ADR automation", "export ADRs", "ADR documentation site", or needs guidance on integrating ADRs with CI/CD, doc...

GitHub

conducting-deep-research

synaptiai

Use when asked for "deep research", "thorough analysis", "comprehensive report", "investigate", "due diligence", or when multiple sources are needed to answer complex questions. Produces well-sourced research r...

GitHub

research

jwynia

Diagnose research quality and guide systematic query expansion. Use when starting research on any topic, when stuck in research, or when unsure if research is complete.

GitHub

aind-infrastructure

AllenNeuralDynamics

Knowledge about AIND data infrastructure including MongoDB/DocumentDB access patterns, S3 asset storage, collection schemas, and query patterns. Use when working with AIND analysis results, querying metadata, o...

GitHub

feature-impact-analyzer

sitechfromgeorgia

Product strategist for scoring and ranking feature ideas using RICE/ICE prioritization frameworks, connecting features to business KPIs (retention, growth, revenue), and identifying quick wins vs strategic bets...

GitHub

rlm-patterns

Kukks

Library of Recursive Language Model analysis patterns. Reference when designing analysis strategies for large documents.

GitHub

alphafold-database

Sologa

Access AlphaFold 200M+ AI-predicted protein structures. Retrieve structures by UniProt ID, download PDB/mmCIF files, analyze confidence metrics (pLDDT, PAE), for drug discovery and structural biology.

GitHub

sail-membrane-numerics

JPsnipe

Expert guidance for nautical sail (vela) membranes and thin-structure modeling with numerical stabilization. Use for questions about unstable or divergent computations, nonlinear solve failures, time integratio...

GitHub

nmrxiv

steinbeck

Search and download NMR spectroscopy datasets from nmrxiv.org. Use when the user asks to find NMR data, search for HSQC/HMBC/COSY/DEPT experiments, look up compounds by name or SMILES, download NMR datasets, or...

GitHub

red-team-research

stephenwinters81

Adversarial research validation using Red Team/Blue Team methodology. Use when researching complex topics, fact-checking claims, or producing research reports. Validates outputs through Gemini 3 Pro critic befo...

GitHub

weaver

stephenwinters81

Map-Reduce system for comprehensive reports and literature reviews. Breaks topic into chapters, researches each in parallel, then weaves into unified document. Use for deep research, reports, and synthesis.

GitHub

literature-review

TheFermiSea

Generate structured literature reviews on research topics by synthesizing findings from multiple papers. Use when conducting research surveys, identifying themes and gaps, or preparing academic writing on any s...

The default order uses GitHub repository stars from our indexed data. Stars belong to the source repository and may be shared by multiple skills. They indicate repository interest, not skill installs or an independent quality score.

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