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winak: Global optimization and materials structure search

winak: Global optimization and materials structure search

Reinhard J. Maurer and Konstantin Krautgasser, 2016

Curvilinear delocalized coordinates and analysis tools are used to sample geometries of clusters, organic molecules, and condensed matter systems.

This code is a collection of routines that enable efficient sampling of geometries. Some of these routines integrate into the Atomic Simulation Environment (ASE). The core are curvilinear coordinate construction routines which are used to efficiently generate trial structures in global optimization algorithms. The code also includes tools for analysis and examples.

The code is written in Python and Fortran and is currently available upon request and hosted on GitLab.

Contributors:

  • Konstantin Krautgasser, Technical University Munich
  • Chiara Panosetti, Technical University Munich

 

 

winak