This is the Linux app named GNNPCSAFT Web App whose latest release can be downloaded as v7.0.0-2sourcecode.tar.gz. It can be run online in the free hosting provider OnWorks for workstations.
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SCREENSHOTS:
GNNPCSAFT Web App
DESCRIPTION:
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
Audience
Education, Engineering, Manufacturing, Science/Research
User interface
Electron
Programming Language
JavaScript, Python
Categories
This is an application that can also be fetched from https://sourceforge.net/projects/gnnepcsaft/. It has been hosted in OnWorks in order to be run online in an easiest way from one of our free Operative Systems.