Gnnepcsaft MCP Server

🚀 GNNEPCSAFT MCP Server

The GNNEPCSAFT MCP Server enables seamless communication between large - language models and clients for advanced thermodynamic calculations.

🚀 Quick Start

The GNNEPCSAFT MCP Server is an implementation of the Model Context Protocol (MCP) in the GNNePCSAFT tool. It enables seamless communication and context management between large language models (LLMs) and clients, facilitating advanced thermodynamic calculations. GNNePCSAFT leverages graph neural networks (GNNs) to estimate [ePC - SAFT](https://en.wikipedia.org/wiki/PC - SAFT) parameters, allowing the prediction of properties such as density and vapor pressure, even for molecules without experimental data. FeOS is used for ePC - SAFT calculations.

✨ Features

• Estimate ePC - SAFT parameters using GNNs.
• Calculate properties such as density, vapor pressure, enthalpy of vaporization, and critical points.
• Support both pure components and mixtures.
• Automatically collect molecular data from PubChem.
• Designed for thermodynamics - aware LLMs.

📦 Installation

You need to install uvx.

💻 Usage Examples

Basic Usage

Start the Server

uvx --from gnnepcsaft-mcp-server gnnepcsaftmcp

Example: Claude Desktop Configuration

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

📚 Documentation

Use Cases

• Predict the thermodynamic properties of new or existing molecules.
• Perform property calculations for pure components and mixtures.
• Integrate LLMs into chemical and materials science applications.
• Automate data collection and property estimation in pipelines.

Frequently Asked Questions

Q: What do I need to run the server?
A: You need Python, uvx, and the GNNEPCSAFT MCP Server package.

Q: Can I use it for mixtures and pure components?
A: Yes, the server supports both pure components and mixtures.

Q: Where does the molecular data come from?
A: The server can automatically obtain molecular information from PubChem.

Q: What calculations are supported?
A: Density, vapor pressure, enthalpy of vaporization, critical points, and ePC - SAFT parameter estimation.

Q: Is this open - source?
A: Yes, it uses the GNU General Public License v3.0.

📄 License

GNU General Public License v3.0