LiquidLib: A comprehensive toolbox for analyzing classical and ab initio molecular dynamics simulations of liquids and liquid-like matter with applications to neutron scattering experiments

Published: 23 Apr 2018 | Version 1 | DOI: 10.17632/tyggwp7656.1
Contributor(s):
  • Nathan P. Walter,
    Nathan P. Walter
    University of Illinois at Urbana-Champaign
  • Abhishek Jaiswal,
    Abhishek Jaiswal
    University of Illinois at Urbana-Champaign
  • Zhikun Cai,
    Zhikun Cai
    University of Illinois at Urbana-Champaign
  • Yang Zhang
    Yang Zhang
    University of Illinois at Urbana-Champaign

Description of this data

Neutron scattering is a powerful experimental technique for characterizing the structure and dynamics of materials on the atomic or molecular scale. However, the interpretation of experimental data from neutron scattering is oftentimes not trivial, partly because scattering methods probe ensemble-averaged information in the reciprocal space. Therefore, computer simulations, such as classical and ab initio molecular dynamics, are frequently used to unravel the time-dependent atomistic configurations that can reproduce the scattering patterns and thus assist in the understanding of the microscopic origin of certain properties of materials. LiquidLib is a post-processing package for analyzing the trajectory of atomistic simulations of liquids and liquid-like matter with application to neutron scattering experiments. From an atomistic simulation, LiquidLib provides the computation of various statistical quantities including the pair distribution function, the weighted and unweighted structure factors, the mean squared displacement, the non-Gaussian parameter, the four-point correlation function, the velocity auto correlation function, the self and collective van Hove correlation functions, the self and collective intermediate scattering functions, and the bond orientational order parameter. LiquidLib analyzes atomistic trajectories generated from packages such as LAMMPS, GROMACS, and VASP. It also offers an extendable platform to conveniently integrate new quantities into the library and integrate simulation trajectories of other file formats for analysis. Weighting the quantities by element-specific neutron-scattering lengths provides results directly comparable to neutron scattering measurements. Lastly, LiquidLib is independent of dimensionality, which allows analysis of trajectories in two, three, and higher dimensions. The code is beginning to find worldwide use.

Experiment data files

This data is associated with the following publication:

LiquidLib : A comprehensive toolbox for analyzing classical and ab initio molecular dynamics simulations of liquids and liquid-like matter with applications to neutron scattering experiments

Published in: Computer Physics Communications

Latest version

  • Version 1

    2018-04-23

    Published: 2018-04-23

    DOI: 10.17632/tyggwp7656.1

    Cite this dataset

    Walter, Nathan P.; Jaiswal, Abhishek; Cai, Zhikun; Zhang, Yang (2018), “LiquidLib: A comprehensive toolbox for analyzing classical and ab initio molecular dynamics simulations of liquids and liquid-like matter with applications to neutron scattering experiments”, Mendeley Data, v1 http://dx.doi.org/10.17632/tyggwp7656.1

Categories

Computational Physics, Molecular Dynamics, Neutron Scattering

Mendeley Library

Organise your research assets using Mendeley Library. Add to Mendeley Library

Licence

LGPL Learn more

The files associated with this dataset are licensed under a GNU Lesser General Public License licence.

What does this mean?

The GNU Lesser General Public License allows others to use and integrate software into their own software without being required to release the source code of their own components.

Report