AiiDA MCP Server for Phonon Calculations

A Model Context Protocol (MCP) server that provides tools for calculating phonon band structures using AiiDA and AiiDA-vibroscopy. This server enables AI assistants to help users set up, execute, and monitor phonon calculations through a conversational interface.

Features

• Automated Setup: Check and install prerequisites (Quantum ESPRESSO, Phonopy, pseudopotentials)
• Script Generation: Create customized Python scripts for phonon calculations
• Execution Management: Run calculations and monitor their progress
• Status Tracking: Check calculation status and retrieve results
• AI-Friendly: Designed for integration with Claude and other AI assistants via MCP

Prerequisites

• Python 3.9+
• AiiDA installation with configured profile
• Quantum ESPRESSO (pw.x)
• Phonopy
• aiida-vibroscopy plugin

Installation and Usage

1. Configure AiiDA (if not already done):

verdi presto
verdi computer setup
verdi computer configure core.local localhost

2. Clone the repository:

git clone https://github.com/khsrali/aiida-mcp.git
cd aiida-mcp && pwd

3. Starting the MCP Server: This codebase has been tested against Claude code

claude mcp add --scope user $(which python) 

Configuration

The server uses YAML configuration files for code installation located in configs/:

• pw-7.3.yaml: Quantum ESPRESSO configuration
• phonopy.yaml: Phonopy configuration

This is only a proof of concept. In the future we could make these more generic, so that LLM would ask about specifics based on each users setup.

How It Works: A Real Example

Imagine you’re a researcher who needs to calculate phonon band structures and it’s your first day of using AiiDA. Here’s what a typical conversation looks like:

The Magic of Natural Language

You simply ask: “Please calculate phonons for silicon using AiiDA”

What happens next is pretty cool. The AI assistant becomes your computational materials science expert. It checks if you have everything installed - Quantum ESPRESSO, Phonopy, the right pseudopotentials. If something’s missing, it just… installs it for you. No googling installation guides, no debugging PATH issues.

It Adopts with Your Specific Setup and Requests

The best part? It adapts to your environment. When I told it I had my own silicon CIF file, it immediately switched to using mine instead of trying to hallucinate. When I couldn’t remember which compute node had my Quantum ESPRESSO installation, I literally said “I don’t remember, find out yourself” - and it did! It found pw-7.3@thor and configured everything accordingly.

Real Results, No Hassle