Lammps

mdinterface: A Python package to build interface systems for Molecular Dynamics 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.

A suite of automated benchmarks for nickel interatomic potentials.

The aim of this project is to use the easiest tutorial one can find on Lammps and try and reproduce a published scientific figure on 3d printing using LAMMPS.