Atomistic Toolkit MCP Server
BasicThe 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). It allows users to perform simulations for material science research, structure optimization, and interatomic interaction predictions.
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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). It allows users to perform simulations for material science research, structure optimization, and interatomic interaction predictions.
Installation
1Install the package
npx
pip install -r requirements.txt && uvicorn mcp_atomictoolkit.http_app:app --host 0.0.0.0 --port 100002Add to Claude
Add this configuration to your claude_desktop_config.json:
claude_desktop_config.json
{
"mcpServers": {
"atomistic-toolkit-mcp-server": {
"command": "npx",
"args": [
"-y",
"pip install -r requirements.txt && uvicorn mcp_atomictoolkit.http_app:app --host 0.0.0.0 --port 10000"
]
}
}
}3Verify installation
Restart Claude Desktop, then ask:
"What tools do you have available from Atomistic Toolkit MCP Server?"
Prerequisites
- Node.js 18 or higher
- npm or npx available
- Claude Desktop or Claude API access
Configuration
No configuration required. This server works out of the box.
Usage Examples
List Resources
"What resources are available in Atomistic Toolkit MCP Server?"
Claude will query available resources and return a list of what you can access.
Get Details
"Show me details about [specific item] in Atomistic Toolkit MCP Server"
Claude will fetch and display detailed information about the requested item.
Create New
"Create a new [item] in Atomistic Toolkit MCP Server with [details]"
Claude will use the appropriate tool to create the resource and confirm success.
Works with Atomistic Toolkit MCP Server
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