tools:aml
This is an old revision of the document!
AML Python Package
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 code is freely available under the GNU GPL license at: https://github.com/MarsalekGroup/aml.
Appetizing Example
One can use it to convert cp2k output to RuNNer/n2p2 format:
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')
tools/aml.1657207085.txt.gz · Last modified: 2022/07/07 15:18 by oschuett