M

molecular dynamics

A python tool box for GPUMD simulations

Sea Urchin is an algorithm that combines dimensionality reduction (UMAP), unsupervised hierarchical clustering (HDBSCAN) and structural alignment (FASTOVERLAP) to quantitatively characterize prevalent coordination environments of chemical species within MD data.

Dynamical structure factors and correlation functions from molecular dynamics trajectories

An unsupervised learning program for analyzing molecular dynamics data

A computational physics coursework repository of:

Non-linear ODE solvers, Lattice Boltzmann Method (LBM), Direct Simulation Monte Carlo (DSMC), Molecular Dynamics (MD)

Implement molecular dynamics to investigate the formation of Lennard-Jones clusters.

Computational exercise for the Polymer Theory course @ University of Vienna