chemgraph-agent-guide
CommunityAutomate molecular simulations with ChemGraph
Education & Research#langgraph#ase#automated-workflows#chemgraph#molecular-simulation#thermochemistry
Authorliongkj
Version1.0.0
Installs0
System Documentation
What problem does it solve?
Automates end-to-end molecular simulation workflows from natural language prompts, reducing manual setup and enabling rapid experimentation.
Core Features & Use Cases
- Natural language control of chemistry tasks (structure generation, geometry optimization, vibrational analysis, and thermochemistry) using LangGraph and ASE backends.
- Backend orchestration across multiple calculators (xtb, MACE, NWChem, ORCA, UMA) to support diverse accuracy/speed needs.
- Integration with ASE for direct manipulation of atoms/models and seamless execution of simulations in Python.
Quick Start
Install ChemGraph, instantiate a ChemGraphAgent, and run a minimal workflow to optimize a molecule.
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-agent-guide Download link: https://github.com/liongkj/zotero-library-bridge-skills/archive/main.zip#chemgraph-agent-guide Please download this .zip file, extract it, and install it in the .claude/skills/ directory.
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