.. _chap-mlp:

Creating (Training) a Machine Learning Potential
################################################

The mlmd package contains the *mlmd_* script, this script works as an int
erface to simplify the usage of the mlmd package. To create a machine 
learning potential (mlp) you will need:
        1)  A directory containing the dataset with the output of DFT   
            calculations of either Abinit, Fireball or Vasp. 
            
				* In the case of using Abinit, you will need the *.out* files. 
				
				* In the case of using Fireball you will need the *.xyz* and *.log* files. 
				
				* In the case of using Vasp, you will need the *OUTCAR* and *POSCAR* files (For more details see the examples in the tutorial).
            
        2)  A training file ( :ref:`chap-training_file`)
       
To create (train) the potential using the *mlmd_* script just type on the terminal: ::

   mlmd_ -mode 'create_potential' -training_file 'path_to_the_training_file’

For example, if the training file with name ‘training.in’ is in the same 
directory in which *mlmd_* is invoked then the creating command is : ::

   mlmd_ -mode 'create_potential' -training_file 'training.in'