GNNEPCSAFT MCP Server
About
GNNEPCSAFT MCP Server is an implementation of the Model Context Protocol (MCP) for GNNePCSAFT, a tool that uses Graph Neural Networks (GNNs) to estimate ePC-SAFT parameters and predict thermodynamic properties such as density and vapor pressure for any molecule, even without…
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- wildsonbbl
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- Estimate ePC-SAFT parameters using GNNs
- Calculate density, vapor pressure, enthalpy of vaporization, critical points, and others
- Support for pure components and mixtures
- Automatic data collection from PubChem for any molecule
- Designed for thermodynamics-aware LLMs
Setting up with Highlight
This MCP is not yet compatible with Highlight’s one-click setup. However, you can still use it with Highlight by following these steps:
- Download and install Highlight from highlightai.com/download
- Navigate to the plugins tab and select "Add Custom Plugin"
-
Configure the plugin with the settings below
Plugin Name
GNNEPCSAFT MCP ServerCommand (node, npx, python, etc.)Please refer to the README for specific instructions on how to obtain API keys or other required environment variables.
- Enable "Start Automatically" if you want the plugin to start when Highlight launches
From the repository
Install with uvx and start the server using the command uvx --from gnnepcsaft-mcp-server gnnepcsaftmcp. Configuration examples for Claude Desktop are provided in the README.
Claude Desktop / Cursor
Paste into your MCP client config file to install this server.
{
"mcpServers": {
"gnnepcsaft mcp server": {
"gnnepcsaft": {
"command": "uvx",
"args": [
"--from",
"gnnepcsaft-mcp-server",
"gnnepcsaftmcp"
]
}
}
}
}McpServers
{
"gnnepcsaft": {
"command": "uvx",
"args": [
"--from",
"gnnepcsaft-mcp-server",
"gnnepcsaftmcp"
]
}
}GNNEPCSAFT MCP Server
What is GNNEPCSAFT MCP Server?
GNNEPCSAFT MCP Server is an implementation of the Model Context Protocol (MCP) for GNNePCSAFT tools. It enables seamless communication and context management between large language models (LLMs) and clients for advanced thermodynamic calculations. GNNePCSAFT leverages Graph Neural Networks (GNNs) to estimate ePC-SAFT parameters, allowing property predictions such as density and vapor pressure for any molecule, even without experimental data. FeOS is used for PC-SAFT calculations.
---
Key Features
- Estimate ePC-SAFT parameters using GNNs
- Calculate density, vapor pressure, enthalpy of vaporization, critical points, and others
- Support for pure components and mixtures
- Automatic data collection from PubChem for any molecule
- Designed for thermodynamics-aware LLMs
---
How to Use
Installation
You need uvx installed.
Starting the Server
uvx --from gnnepcsaft-mcp-server gnnepcsaftmcp
Example: Claude Desktop Configuration
{
"mcpServers": {
"gnnepcsaft": {
"command": "uvx",
"args": ["--from", "gnnepcsaft-mcp-server", "gnnepcsaftmcp"]
}
}
}
---
Use Cases
- Predicting thermodynamic properties for new or existing molecules
- Running property calculations for mixtures in research or industry
- Integrating with LLMs for chemistry and materials science applications
- Automating data collection and property estimation in pipelines
---
FAQ
Q: What do I need to run the server?
A: You need Python, uvx, and the GNNEPCSAFT MCP Server package.
Q: Can I use this for mixtures as well as 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 fetch 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 is licensed under the GNU General Public License v3.0.
---
License
GNU General Public License v3.0
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