atomic-simulation

Primitive ring counting for atomistic structures, with Rust and Julia backends and a Python interface. Useful for materials simulations

atomRDF is a python tool for ontology-based creation, manipulation, and querying of structures. atomRDF uses the Computational Material Sample Ontology (CMSO).

🦀 CPU-based neighbor list construction in Rust for atomistic simulations — naive O(N²) and cell list O(N) algorithms

Simple Jupyter notebook for performing classical Molecular Dynamics simulations, including analysis of final atomic configurations and radial distribution functions (RDF).