GNNEPCSAFT MCP Server
by wildsonbbl
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.
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What is GNNEPCSAFT MCP Server?
GNNEPCSAFT MCP Server is an implementation of the Model Context Protocol (MCP) for GNNePCSAFT tools. It 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.
How to use GNNEPCSAFT MCP Server?
To use the server, you need uvx installed. Start the server using the command uvx --from gnnepcsaft-mcp-server gnnepcsaftmcp. You can configure it with LLMs like Claude by providing the command and arguments in the LLM's configuration.
Key features of GNNEPCSAFT MCP Server
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
Use cases of GNNEPCSAFT MCP Server
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 from GNNEPCSAFT MCP Server
What do I need to run the server?
What do I need to run the server?
You need Python, uvx, and the GNNEPCSAFT MCP Server package.
Can I use this for mixtures as well as pure components?
Can I use this for mixtures as well as pure components?
Yes, the server supports both pure components and mixtures.
Where does the molecular data come from?
Where does the molecular data come from?
The server can automatically fetch molecular information from PubChem.
What calculations are supported?
What calculations are supported?
Density, vapor pressure, enthalpy of vaporization, critical points, and ePC-SAFT parameter estimation.
Is this open source?
Is this open source?
Yes, it is licensed under the GNU General Public License v3.0.