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Machine Learning Molecular Dynamics (mlmd)
==========================================

The machine learning molecular dynamics (mlmd) package is a command line
open source python program. It calculates the feature representation of 
a structure (molecule, cluster, crystal), using the 
Filtered Beher Parrinello (FBP), in addition,  mlmd is also able to 
perform molecular dynamics simulations with machine learning potentials 
(also known as machine learning force fields or machine learning empirical potentials). 

The mlmd program generates machine learning potentials (mlp) processing 
the energies and forces of DFT calculations carried out over systems of 
particles, then uses the trained potential to do NVT molecular dynamics 
on a structure compatible with the mlp. So far mlmd can use calculations 
from `VASP <https://www.vasp.at/index.php/about-vasp/59-about-vasp>`_,  
`Abinit <https://www.abinit.org/>`_, and `Fireball  <https://sites.google.com/site/jameslewisgroup/>`_ as inputs.

.. toctree::
   :maxdepth: 2
   
   text/10.Requirements
   text/20.Installation
   text/30.mlp
   text/40.md
   text/50.input_files
   text/60.dimension_feat_space
   text/70.tutorials


Indices and tables
==================

* :ref:`genindex`
* :ref:`modindex`
* :ref:`search`