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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.
To install the GNNPCSAFT app, download the appropriate latest release from the Files, unzip the file, and run the executable for your operating system (Linux or Windows).
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 Linux
Project Samples
License
MIT LicenseFollow GNNPCSAFT
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