Simulation Package for Ab-initio Real-space Calculations

A lightweight ab initio molecular dynamics simulation program

Molecular dynamics package designed for the SIESTA DFT code.

This a toolkit repository to read, and analysis ab initio molecular dynamics simulations

A automated fragmentation method for Ab Initio Molecular Dynamics (AIMD).

Tutorials for the SOMD code.

A Python package for enhancing VASP AIMD simulations and analysis

A simple simulator of different implementations of TCP Protocol