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--- tools:aml [2022/07/07 15:17] – created oschuett
+++ tools:aml [2022/07/07 15:22] (current) – oschuett
@@ Line 2: / Line 2: @@
-The AML is a Python package to automatically build the reference set for the training of Neural Network Potentials (NNPs), and eventually other machine-learned potentials, in an automated, data-driven fashion.
+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.
@@ Line 9: / Line 9: @@
 ===== Appetizing Example =====
-One can use it to convert cp2k output to RuNNer/n2p2 format:
+Among other things, one can use it to convert CP2K output to the RuNNer/n2p2 format:
 <code python>
 import numpy as np
@@ Line 18: / Line 18: @@
 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)
+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>