GNNEPCSAFT MCP Server

Overview

This is the Model Context Protocol (MCP) server implementation for GNNePCSAFT tools. The server handles communication and context management between LLM models and clients using the MCP protocol. GNNePCSAFT is a Graph Neural Network (GNN) that can estimate ePC-SAFT parameters. This allows thermodynamic calculations like density and vapor pressure without experimental data for any molecule. FeOS is used for the PC-SAFT calculations.

Features

• Calculates density, vapor pressure, enthalpy of vaporization and critical points
• Estimates ePC-SAFT parameters
• Thermodynamic calculations for pure components and mixtures
• Collects information from PubChem, if any, for any molecule
• Allows thermodynamics-aware LLMs

Installation

You're gonna need uvx.

Usage

The command to start the server would be:

uvx --from gnnepcsaft-mcp-server gnnepcsaftmcp

Claude Desktop config to start the MCP server:

{
  "mcpServers": {
    "gnnepcsaft": {
      "command": "uvx",
      "args": ["--from", "gnnepcsaft-mcp-server", "gnnepcsaftmcp"]
    }
  }
}

License

GNU General Public License v3.0