https://github.com/wildsonbbl/gnnepcsaftwebapp
GNNPCSAFT Webapp
https://github.com/wildsonbbl/gnnepcsaftwebapp
chemical-engineering equation-of-state pcsaft simulation thermodynamics
Last synced: 5 months ago
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GNNPCSAFT Webapp
- Host: GitHub
- URL: https://github.com/wildsonbbl/gnnepcsaftwebapp
- Owner: wildsonbbl
- Created: 2023-11-15T01:55:53.000Z (over 2 years ago)
- Default Branch: main
- Last Pushed: 2026-01-24T05:50:28.000Z (5 months ago)
- Last Synced: 2026-01-24T11:36:17.914Z (5 months ago)
- Topics: chemical-engineering, equation-of-state, pcsaft, simulation, thermodynamics
- Language: Python
- Homepage:
- Size: 60.8 MB
- Stars: 1
- Watchers: 1
- Forks: 0
- Open Issues: 0
-
Metadata Files:
- Readme: README.md
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README
# GNNPCSAFT Web App
The GNNPCSAFT web app is an implementation of [our project](https://github.com/wildsonbbl/gnnepcsaft/) that focuses on using Graph Neural Networks ([GNN](https://en.wikipedia.org/wiki/Graph_neural_network)) to estimate the pure-component parameters of the Equation of State [PC-SAFT](https://en.wikipedia.org/wiki/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](https://doi.org/10.18434/mds2-2422). More on ThermoML Archive at their [paper](https://doi.org/10.1002/jcc.26842).
On [releases](https://github.com/wildsonbbl/gnnepcsaftwebapp/releases), you find a electron app for the chat. A container image is also available on [Docker Hub](https://hub.docker.com/r/wildsonbbl/gnnpcsaftwebapp), and can be run using:
```bash
docker run -p 19770:8000 wildsonbbl/gnnpcsaftwebapp:latest
```
Other implementations with GNNPCSAFT:
- [GNNPCSAFT CLI](https://github.com/wildsonbbl/gnnepcsaftcli)
- [GNNPCSAFT APP](https://github.com/wildsonbbl/gnnpcsaftapp)
- [GNNPCSAFT MCP](https://github.com/wildsonbbl/gnnepcsaft_mcp_server)
- [GNNPCSAFT Chat](https://github.com/wildsonbbl/gnnpcsaftchat)