Python data analysis package for active and soft matter simulations

Pychastic is a stochastic differential equations integrator written entirely in python.

Python code that can be used to analyze molecular dynamics simulations of proteins/polymers solvated in water. The first and second hydration shells are calculated, the molecular volume, the partial molar volume, and the number of waters associated with each side chain are calculated. This is specifically for PNIPAM but can be modified fairly ea…

Active learning to explore glassy landscapes

Neural functional theory for inhomogeneous fluids: Fundamentals and applications

Python GUI for the quick processing, analysis and plotting of differential dynamic microscopy data

Code developed for a research project at the University of British Columbia focusing on a simple model of active particles, supervised by Jörg Rottler.

Python port of Generalized Rotne Prager Yamakawa hydrodynamic tensors.

All Python package to compute small angle X-ray scattering (SAXS) profiles in one-bead-per-residue approximation with numpy

Create a consistent, documented pipline and folder structure for self-consistent MD charge optimization.

ML framework for predicting particle rearrangements in supercooled liquids and glasses using structure-based descriptors and SVM. Served as a FastAPI microservice with Docker deployment.

Python package for sizing and fluorescence analysis of emulsion droplets by flow cytometry, based on Mie scattering theory (Fattaccioli et al., Soft Matter 2009).