GNNePCSAFT

Welcome to the future of thermodynamic modeling!

GNNePCSAFT combines the power of Graph Neural Networks with the renowned ePC-SAFT equation of state, making parameter estimation smarter, faster, and more accessible than ever.

Open Source AI-Powered Cross-Platform
New: AI Chat Feature!

Interact with the GNNePCSAFT AI agent and perform thermodynamic calculations directly via chat. Ask for properties like density, vapor pressure, enthalpy of vaporization, and more — all in natural language!

The AI chat is available in the desktop app for Windows, Mac, and Linux.

How does it work?
Just provide a SMILES or InChI string, and GNNePCSAFT will estimate the ePC-SAFT parameters for your molecule or mixture.

Use these parameters with FEOS, DWSIM, or any other EoS implementation.

Tip: Find molecular identifiers at PubChem or build your own at DIYmol (right-click the 2D panel to copy SMILES).
View on GitHub Download Desktop App

Created with by Wildson B B Lima.