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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 (FORCE_EVAL/NNP) in an automated and data-driven fashion.

The code is freely available under the GNU GPL license at:

Appetizing Example

Among other things, one can use it to convert CP2K output to the RuNNer/n2p2 format:

import numpy as np
import aml
fn_positions =  ''
fn_forces =  ''
cell = np.array([[A,0,0],[0,B,0],[0,0,C]])
frames = aml.read_frames_cp2k(fn_positions=fn_positions,
structures = aml.Structures.from_frames(frames)
structures.to_file('', label_prop='reference')
tools/aml.txt · Last modified: 2022/07/07 15:22 by oschuett