Welcome to MAPP’s Documentation!

Page Status


Last Reviewed

November 22, 2019

MAPP is a parallel atomistic simulation package written entirely in C++, it is presented in form of a python package in order to facilitate usage. Some of the main features of MAPP are:

  • Molecular Dynamics (MD)

  • Diffusive Molecular Dynamics (DMD) [1] canonical ensemble

  • DMD isothermoal-isostress ensemble

  • Sophisticated energy minimization (CG and l-BFGS) and line search (brent, golden section and back track) algorithms

  • Parallel Grand Canonical Monte Carlo (pGCMC) for many body potentials such as EAM

At the moment the paralleization algorithms are done using standard message passing interface (MPI) library. mapp4py package is consist of two modules


MIT Atomistic Parallel Package


Molecular Dynamics (MD) module


Diffusive Molecular Dynamics (MD) module



Ju Li, S. Sarkar, W.t. Cox, T.j. Lenosky, E. Bitzek, and Yunzhi Wang. Diffusive molecular dynamics and its application to nanoindentation and sintering. Physical Review B (Condensed Matter and Materials Physics), 84(5):054103, August 2011. doi:10.1103/PhysRevB.84.054103.