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1. Muller-Brown-Potential Muller-Brown-Potential Public

   A modern, efficient PyTorch implementation of the Müller-Brown potential energy surface with Langevin dynamics simulation.

   Python 1 1

2. mini-proteins mini-proteins Public

   Simple molecular dynamics simulations of mini proteins in GROMACS. Designed to facilitate machine learning algorithim development and encourage greater dataset diversity.

   Shell 2 1

3. argon-simulation argon-simulation Public

   LAMMPS argon simulation, replication of Rahman's original 1964 work.

   Python 1

4. molecular-string-renderer molecular-string-renderer Public

   A python utility for rendering 2D molecular graph images given a string representation (SMILES, SELFIES)

   Python 1

5. isomer-classification isomer-classification Public

   Python 1

6. pyconversations pyconversations Public archive

   A Python utility for social media conversational analysis.

   Python 1