chemgraph
OfficialAutomate molecular workflows with ChemGraph.
Authorargonne-lcf
Version1.0.0
Installs0
System Documentation
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.
Dependency Matrix
Required Modules
None requiredComponents
Standard package💻 Claude Code Installation
Recommended: Let Claude install automatically. Simply copy and paste the text below to Claude Code.
Please help me install this Skill: Name: chemgraph Download link: https://github.com/argonne-lcf/ChemGraph/archive/main.zip#chemgraph Please download this .zip file, extract it, and install it in the .claude/skills/ directory.
Agent Skills Search Helper
Install a tiny helper to your Agent, search and equip skill from 510,000+ vetted skills library on demand.