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1. pMuTT pMuTT Public

   Python Multiscale Thermochemistry Toolbox (pMuTT)

   Python 47 25

2. Multiscale-KMC Multiscale-KMC Public

   Kinetic Monte Carlo with multiple time scales and sensitivity analysis

   C++ 28 9

3. PythonGroupAdditivity PythonGroupAdditivity Public

   First-Principles Semi-Empirical (FPSE) Group Additivity (GA) method for estimating thermodynamic properties of molecules

   Python 9 9

4. renview renview Public

   The Reaction Network Viewer (ReNView) generates a graphic representation of the reaction fluxes within the system essential for identifying dominant reaction pathways and mechanism reduction.

   Python 22 11

5. lcnn lcnn Public

   Lattice Convolutional Neural Network (LCNN)

   Python 11 1