QUIP and quippy documentation

The QUIP package (GitHub) is a collection of software tools to carry out molecular dynamics simulations. It implements a variety of interatomic potentials and tight binding quantum mechanics, and is also able to call external packages, and serve as plugins to other software such as LAMMPS, CP2K and also the python framework ASE. Various hybrid combinations are also supported in the style of QM/MM, with a particular focus on materials systems such as metals and semiconductors.

quippy is a Python interface to QUIP that provides deep access to most of the Fortran types and routines. The quippy interface is principally maintained by James Kermode.

Long term support of the package is ensured by:
  • Noam Bernstein (Naval Research Laboratory)
  • Gabor Csanyi (University of Cambridge)
  • James Kermode (University of Warwick)

Portions of this code were written by: Albert Bartok-Partay, Livia Bartok-Partay, Federico Bianchini, Anke Butenuth, Marco Caccin, Silvia Cereda, Gabor Csanyi, Alessio Comisso, Tom Daff, ST John, Chiara Gattinoni, Gianpietro Moras, James Kermode, Letif Mones, Alan Nichol, David Packwood, Lars Pastewka, Giovanni Peralta, Ivan Solt, Oliver Strickson, Wojciech Szlachta, Csilla Varnai, Steven Winfield.

Copyright 2006-2016.

Most of the publicly available version is released under the GNU General Public license, version 2, with some portions in the public domain.

Features

The following interatomic potentials are presently coded or linked in QUIP:

  • EAM (fcc metals)
  • Fanourgakis-Xantheas (water)
  • Finnis-Sinclair (bcc metals)
  • Flikkema-Bromley
  • GAP (Gaussian Approximation Potentials: general many-body)
  • Guggenheim-!McGlashan
  • Brenner (carbon)
  • OpenKIM (general interface)
  • Lennard-Jones
  • Morse
  • Partridge-Schwenke (water monomer)
  • Stillinger-Weber (carbon, silicon, germanium)
  • SiMEAM (silicon)
  • Sutton-Chen
  • Tangney-Scandolo (silica, titania etc)
  • Tersoff (silicon, carbon)

The following tight-binding functional forms and parametrisations are implemented:

  • Bowler
  • DFTB
  • GSP
  • NRL-TB

The following external packages can be called:

  • CASTEP
  • VASP
  • CP2K
  • ASAP
  • ASE (recent version, 3.11+, recommended)
  • Molpro