cgexplore.atomistic
===================

.. automodule:: cgexplore.atomistic

   
   
   

   
   
   .. rubric:: Classes

   .. autosummary::
      :toctree:
      :template: class.rst
      :nosignatures:
   
      Crest
   
   


   
   
   .. rubric:: Functions

   .. autosummary::
      :toctree:
      :nosignatures:
   
      cgx_optimisation_sequence
      extract_ditopic_ensemble
      get_ditopic_aligned_bb
      run_conformer_analysis