CP2K Open Source Molecular Dynamics

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====== AML Python Package ======


The AML is a Python package to automatically build the reference set for the training of Neural Network Potentials ([[inp>FORCE_EVAL/NNP]]) in an automated and data-driven fashion. 

The code is freely available under the GNU GPL license at: https://github.com/MarsalekGroup/aml.


===== Appetizing Example =====

Among other things, one can use it to convert CP2K output to the RuNNer/n2p2 format:
<code python>
import numpy as np
import aml

fn_positions =  'cp2k-pos-1.xyz'
fn_forces =  'cp2k-frc-1.xyz'

cell = np.array([[A,0,0],[0,B,0],[0,0,C]])
frames = aml.read_frames_cp2k(fn_positions=fn_positions,
                              fn_forces=fn_forces,
                              cell=cell)
structures = aml.Structures.from_frames(frames)

structures.to_file('input.data', label_prop='reference')
</code>