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mcp-atomictoolkit

An MCP-compatible server providing atomistic simulation capabilities through ASE, pymatgen, and machine learning interatomic potentials (MLIPs).

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Added on 3/28/2025

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)

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