Search Results for "pure data"
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Showing 7 open source projects for "pure data"
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GNNPCSAFT
Smart Thermodynamic Modeling with Graph Neural Networks
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). ... -
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GNNPCSAFT Web App
Smart Thermodynamic Modeling with Graph Neural Networks
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. -
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quichem
Utilities for fast input of chemical formulae and equations.
*** New releases of quichem will only be available on GitHub. *** quichem is a utility written in pure Python allowing for fast input and parsing of chemical formulae and equations. Entering data does not require any modifier keys or keystrokes to be pressed. This SourceForge page provided pre-built Windows binaries of quichem-pyside. **To run quichem on Mac OS X or Linux**, or with the wxPython front-end, please download the source from quichem's GitHub page at: github.com/spamalot/quichem. -
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PAIDA is pure Python scientific analysis package and supports AIDA (Abstract Interfaces for Data Analysis). PAIDA can create/plot histograms and functions etc. The parameter optimization and its error evaluation are also supported. Can use with Jython!
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Esra is a 100% pure java library for the interactive analysis of molecular mechanics data. Mangles your data in your favorite scripting language.
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idyuts is \"I Dare You to Use This Shell\"; a pre-hibernate approach to replacing an ORM written with jython functors into a pure-Java language command pattern. The \"pipeline codegen artifacts\" are simple IoC templates, and trivial to adapt
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