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Smart Thermodynamic Modeling with Graph Neural Networks
...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.
More info on github repository.
Open source codes related to dissipative particle dynamics
SunlightDPD provides a home for open source codes related to the dissipative particle dynamics (DPD) simulation method. Currently the file release contains the HNC integral equation code.
ASCEND is a modelling environment and solver for large or small systems of non-linear equations, for use in engineering, thermodynamics, chemistry, physics, mathematics and biology. Solvers for both steady and dynamic (NLA & DAE) problems, are provid