tools:aml
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tools:aml [2022/07/07 15:17] – created oschuett | tools:aml [2022/07/07 15:22] (current) – oschuett | ||
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- | 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, | + | The AML is a Python package to automatically build the reference set for the training of Neural Network Potentials ([[inp> |
The code is freely available under the GNU GPL license at: https:// | The code is freely available under the GNU GPL license at: https:// | ||
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===== Appetizing Example ===== | ===== Appetizing Example ===== | ||
- | One can use it to convert | + | Among other things, one can use it to convert |
<code python> | <code python> | ||
import numpy as np | import numpy as np | ||
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cell = np.array([[A, | cell = np.array([[A, | ||
- | frames = aml.read_frames_cp2k(fn_positions=fn_positions, | + | frames = aml.read_frames_cp2k(fn_positions=fn_positions, |
+ | | ||
+ | | ||
structures = aml.Structures.from_frames(frames) | structures = aml.Structures.from_frames(frames) | ||
structures.to_file(' | structures.to_file(' | ||
</ | </ |
tools/aml.1657207070.txt.gz · Last modified: 2022/07/07 15:17 by oschuett