Open Source Projects

Below are open source projects that I actively maintain at GitHub. All molecular visualizations were done in Ovito.

ParallelSwapMC

A plug-in for HOOMD-Blue to perform the SWAP algorithm in parallel for particles with continuous polydispersity. Interaction through pair potentials & hard repulsion are supported. CPU Only.

PolydisperseMD

A plug-in for HOOMD-Blue to implement pair potentials of particles with continuous polydispersity for molecular dynamics purposes.

PyGlassTools

A Python module for performing data analysis of atomistic trajectories relevant for glasses and supercooled liquids.

TPS-Torch

A Python module that interfaces PyTorch with rare-event path-based sampling techniques.