About pymatnest

The pymatnest package is a software library written by Noam Bernstein in Fortran 95/python for the purpose of carrying out nested sampling calculations.

Long term support of the package is ensured by:
  • Noam Bernstein (Naval Research Laboratory)

  • Gabor Csanyi (University of Cambridge)

  • Rob Baldock (EPFL)

  • Livia Bartok-Partay (University of Warwick)

Copyright 2015-2016.

Most of the publicly available version is in the public domain. If you use this code please cite the following articles:

R.J.N. Baldock, N. Bernstein, K. M. Salerno, L.B. Partay, G. Csanyi, Constant-pressure nested sampling with atomistic dynamics, Phys. Rev. E (2017), 96, 043311, https://link.aps.org/doi/10.1103/PhysRevE.96.043311

L.B. Partay, G. Csanyi, N. Bernstein Nested sampling for materials Eur. Phys. J. B (2021) 94, 159, https://link.springer.com/article/10.1140/epjb/s10051-021-00172-1


  • both constant volume and constant pressure calculations (variable cell shapes)

  • single and multicomponent systems

  • Monte Carlo and Molecular Dynamics exploration

  • 2D systems

  • can be used with

    • the supplied fortran models

    • LAMMPS

    (- QUIP not currently compatible)


Indices and tables