Atomistic Toolkit MCP Server

Name: Atomistic Toolkit MCP Server
Author: XirtamEsrevni

XirtamEsrevni

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

Setup

Choose your client, copy the config, then fill in any required environment variables.

claude mcp add atomistic-toolkit -- python main.py

~/.codex/config.toml

[mcp_servers.atomistic-toolkit]
command = "python"
args = ["main.py"]

# codex mcp add atomistic-toolkit -- python main.py

~/.cursor/mcp.json

{
  "mcpServers": {
    "atomistic-toolkit": {
      "command": "python",
      "args": [
        "main.py"
      ]
    }
  }
}

.vscode/mcp.json

{
  "servers": {
    "atomistic-toolkit": {
      "type": "stdio",
      "command": "python",
      "args": [
        "main.py"
      ]
    }
  }
}

~/.gemini/settings.json

{
  "mcpServers": {
    "atomistic-toolkit": {
      "command": "python",
      "args": [
        "main.py"
      ]
    }
  }
}

claude_desktop_config.json

{
  "mcpServers": {
    "atomistic-toolkit": {
      "command": "python",
      "args": [
        "main.py"
      ]
    }
  }
}

.trae/mcp.json

{
  "mcpServers": {
    "atomistic-toolkit": {
      "command": "python",
      "args": [
        "main.py"
      ]
    }
  }
}