mcp-atomictoolkit
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Atomistic Toolkit MCP Server is designed to deliver atomistic simulation capabilities using tools like ASE and pymatgen. It is suited for tasks such as structure creation, optimization, and file operations related to atomistic data.
Atomistic Toolkit MCP Server
[!NOTE] This project is under active development. Not everything is working yet.
An MCP-compatible server providing atomistic simulation capabilities through ASE, pymatgen, and machine learning interatomic potentials (MLIPs).
Features
ASE Tools
- Structure creation and manipulation
- Geometry optimization
- File I/O operations (read/write structures)