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1. coarsegrained-md-neural-ode coarsegrained-md-neural-ode Public

   Thesis repository on neural ordinary differential equations used for coarse-graining molecular dynamics

   Python 2 2

2. alchemical-kernels alchemical-kernels Public

   Pytorch implementation of Alchemical Kernels from Phys. Chem. Chem. Phys., 2018,20, 29661-29668

   Python 1

3. lab-cosmo/chemiscope lab-cosmo/chemiscope Public

   An interactive structure/property explorer for materials and molecules

   TypeScript 136 34

4. debeshmandal/starpolymers debeshmandal/starpolymers Public

   Simulation tools for LAMMPS system generation and analysis for polyelectrolyte condensation

   Python 7 2

5. md-neural-ode md-neural-ode Public

   First two problems of my Master's Thesis on Coarse-Graining of Molecular Dynamics with Neural Ordinary Differential Equations

   Jupyter Notebook 1 1