GNNPCSAFT

The GNNPCSAFT app is an implementation of our project that focuses on using Graph Neural Networks (GNN) to estimate the pure-component parameters of the Equation of State PC-SAFT. We developed this app so the scientific community can access the model's results easily.

In this app, the estimated pure-component parameters can be used to calculate thermodynamic properties and compare them with experimental data from the ThermoML Archive.

More info on github repository.

Features

Estimates PC-SAFT parameters with SMILES or InChI
Estimate parameters for associative and non-associative molecules
Evaluates the efficiency and accuracy for various molecules by comparing their performance to experimental data sourced from the ThermoML Archive
Custom plots for density, vapor pressure, surface tension, LLE, VLE and others for pure substances or mixtures
Currently runs on Windows 11 and Ubuntu

Project Activity

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License

MIT License

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Additional Project Details

Operating Systems

Linux, Windows

Languages

English

Intended Audience

Education, Engineering, Manufacturing, Science/Research

User Interface

OpenGL

Programming Language

Python

Related Categories

Python Simulation Software, Python Chemistry Software, Python Machine Learning Software

Registered

12 hours ago

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