chemgraph

Automate molecular simulation workflows with LangGraph, ASE, RDKit, and MCP servers.

142|44|Updated Dec 17, 2024

Search Tags:#llm #mcp #workflow-automation #ase #rdkit #chemgraph #molecular-simulations

Ready to run

npx skills add https://github.com/argonne-lcf/ChemGraph --skill chemgraph

💬 Prompt for ChatGPT / Claude Chat▼

Please help me install this Agent Skill.
Skill: chemgraph
Source: https://github.com/argonne-lcf/ChemGraph/tree/main/.opencode/skills/chemgraph
Command: npx skills add https://github.com/argonne-lcf/ChemGraph --skill chemgraph

SYSTEM DOCUMENTATION & REQUIREMENTS

What problem does it solve?

ChemGraph provides a scalable framework to automate complex molecular simulation workflows driven by LLMs, reducing manual orchestration and configuration overhead.

Core Features & Use Cases

End-to-end agentic workflows for molecular modeling using LangGraph, ASE, RDKit, and MCP servers.
Flexible backends and tool integrations enabling structure generation, optimization, vibrational analysis, and thermochemistry at HPC scale.
Real-world use: design a workflow to generate 3D structures from SMILES, optimize geometry, run vibrational analysis, and assemble results into a report.

Quick Start

Provide a simple molecule to start an automated ChemGraph workflow and observe the results.

Frequently Asked Questions about chemgraph

High-intent search queries and answers about installing and using this skill.

FAQPage Schema

How do I automate molecular simulation workflows from SMILES to geometry optimization?▼

Automate molecular simulation workflows by using an LLM-driven ChemGraph agent to generate 3D structures from SMILES, run geometry optimization, and perform vibrational analysis end-to-end across HPC backends.

What is an agentic workflow for molecular modeling and thermochemistry?▼

An agentic workflow for molecular modeling uses LangGraph, ASE, and RDKit to orchestrate tasks like structure generation, optimization, and thermochemistry, reducing manual configuration overhead across HPC scale backends.

Can I run vibrational analysis and thermochemistry on HPC backends using ASE and RDKit?▼

Yes, you can run vibrational analysis and thermochemistry on HPC backends by leveraging flexible modular backends and tool integrations built with ASE, RDKit, and MCP servers for scalable execution.

How do I configure reproducible molecular simulation experiments with MCP servers?▼

Configure reproducible molecular simulation experiments by defining project prompts, schemas, and MCP tooling within the ChemGraph framework to ensure consistent, reproducible workflow configurations.

What's the best way to generate 3D structures from SMILES and assemble results into a report?▼

The best way to generate 3D structures from SMILES and assemble results is deploying an end-to-end LangGraph workflow that handles structure generation, optimization, vibrational analysis, and automated report assembly.