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The GNNPCSAFT Web 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, enthalpy, entropy, surface tension and phase diagrams of pure substances
- Custom plots for the density, vapor pressure, VLE and LLE of mixtures
- Currently runs on Windows 11, MacOS and Ubuntu 24.04
Project Samples
License
MIT LicenseFollow GNNPCSAFT Web App
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