Atomistic Toolkit MCP Server

An MCP-compatible server providing atomistic simulation capabilities through ASE, pymatgen, etc.

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Overview

The Atomistic Toolkit MCP Server is an MCP-compatible server that provides atomistic simulation capabilities using tools like ASE and pymatgen, along with machine learning interatomic potentials (MLIPs).

To use the server, you can set it up by following the instructions in the GitHub repository. Users can perform atomistic simulations by utilizing the provided tools for structure creation, manipulation, and optimization.

Compatibility with MCP for atomistic simulations - Integration with ASE for structure manipulation and optimization - Support for machine learning interatomic potentials (MLIPs) - File I/O operations for reading and writing structures

Conducting atomistic simulations for material science research.
Optimizing molecular geometries for various compounds.
Utilizing machine learning for predicting interatomic interactions.

Add to your AI client

Use these steps to connect Atomistic Toolkit MCP Server in Cursor, Claude, VS Code, and other MCP-compatible apps. The same JSON appears in the Use with menu above for one-click copy.

Cursor

Add this to your .cursor/mcp.json file in your project root, then restart Cursor.

.cursor/mcp.json

{
  "mcpServers": {
    "mcp-atomictoolkit-xirtamesrevni": {
      "command": "npx",
      "args": [
        "-y",
        "@modelcontextprotocol/server-mcp-atomictoolkit-xirtamesrevni"
      ]
    }
  }
}

Claude Desktop

Add this server entry to the mcpServers object in your Claude Desktop config, then restart the app.

~/Library/Application Support/Claude/claude_desktop_config.json (macOS) or %APPDATA%\Claude\claude_desktop_config.json (Windows)

{
  "mcpServers": {
    "mcp-atomictoolkit-xirtamesrevni": {
      "command": "npx",
      "args": [
        "-y",
        "@modelcontextprotocol/server-mcp-atomictoolkit-xirtamesrevni"
      ]
    }
  }
}

Claude Code

Add this to your project's .mcp.json file. Claude Code will detect it automatically.

.mcp.json (project root)

{
  "mcpServers": {
    "mcp-atomictoolkit-xirtamesrevni": {
      "command": "npx",
      "args": [
        "-y",
        "@modelcontextprotocol/server-mcp-atomictoolkit-xirtamesrevni"
      ]
    }
  }
}

VS Code (Copilot)

Add this to your .vscode/mcp.json file. Requires the GitHub Copilot extension with MCP support enabled.

.vscode/mcp.json

{
  "servers": {
    "mcp-atomictoolkit-xirtamesrevni": {
      "type": "stdio",
      "command": "npx",
      "args": [
        "-y",
        "@modelcontextprotocol/server-mcp-atomictoolkit-xirtamesrevni"
      ]
    }
  }
}

Windsurf

Add this to your Windsurf MCP config file, then restart Windsurf.

~/.codeium/windsurf/mcp_config.json

{
  "mcpServers": {
    "mcp-atomictoolkit-xirtamesrevni": {
      "command": "npx",
      "args": [
        "-y",
        "@modelcontextprotocol/server-mcp-atomictoolkit-xirtamesrevni"
      ]
    }
  }
}

Cline

Open Cline settings, navigate to MCP Servers, and add this server configuration.

Cline MCP Settings (via UI)

{
  "mcpServers": {
    "mcp-atomictoolkit-xirtamesrevni": {
      "command": "npx",
      "args": [
        "-y",
        "@modelcontextprotocol/server-mcp-atomictoolkit-xirtamesrevni"
      ]
    }
  }
}

FAQ

Is the Atomistic Toolkit MCP Server fully functional?

No, the project is under active development, and not all features are fully operational yet.

What programming language is used for the server?

The server is developed in Python.

Is there a license for the project?

Yes, the project is licensed under the MIT license.

Research and data