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(DOCS) improved Ward2017 description
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amkrajewski authored Feb 16, 2024
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22 changes: 17 additions & 5 deletions pysipfenn/descriptorDefinitions/Ward2017.py
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"""This feature calculator is original Python source code written by Jonathan Siegel and Adam M. Krajewski for the ``pySIPFENN``
package. The feature vector it calculates is based on the past work by Ward from Wolverton group, hence the name ``Ward2017``. If
you use this code, plese cite both us and the authors of the original approach:
you use this code, plese cite both us and the authors of the original approach (as in ``Ward2017.cite()``):
- Adam M. Krajewski, Jonathan W. Siegel, Jinchao Xu, Zi-Kui Liu, Extensible Structure-Informed Prediction of Formation Energy with improved accuracy and usability employing neural networks, Computational Materials Science, Volume 208, 2022, 111254
- L. Ward, R. Liu, A. Krishna, V. I. Hegde, A. Agrawal, A. Choudhary, and C. Wolverton, “Including crystal structure attributes in machine learning models of formation energies via Voronoi tessellations,” Physical Review B, vol. 96, no. 2, 7, 2017
- Adam M. Krajewski, Jonathan W. Siegel, Jinchao Xu, Zi-Kui Liu, "Extensible Structure-Informed Prediction of Formation Energy with
improved accuracy and usability employing neural networks", Computational Materials Science, Volume 208, 2022, 111254
You can also get these citations by using the ``Ward2017.cite()`` method of the feature calculator.
- L. Ward, R. Liu, A. Krishna, V. I. Hegde, A. Agrawal, A. Choudhary, and C. Wolverton, “Including crystal structure attributes in
machine learning models of formation energies via Voronoi tessellations,” Physical Review B, vol. 96, no. 2, 7, 2017
The core purpose of this module is to calculate numpy ``ndarray`` with 271 features constructed by considering all local chemical
environments existing in an atomic structure. Their list is available in the ``labels_Ward2017.csv`` and is discussed in our
``SIPFENN`` paper cited above.
"""

# Standard Library Imports
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def cite() -> List[str]:
"""Citation/s for the descriptor."""
return citations
return [
'Adam M. Krajewski, Jonathan W. Siegel, Jinchao Xu, Zi-Kui Liu, Extensible Structure-Informed Prediction of '
'Formation Energy with improved accuracy and usability employing neural networks, Computational '
'Materials Science, Volume 208, 2022, 111254',
'L. Ward, R. Liu, A. Krishna, V. I. Hegde, A. Agrawal, A. Choudhary, and C. Wolverton, “Including crystal '
'structure attributes in machine learning models of formation energies via Voronoi tessellations,” Physical '
'Review B, vol. 96, no. 2, 7 2017.',
]


def profile(test='JVASP-10001', nRuns=10):
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