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- added Applications and Real-World Examples to the docs index page
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amkrajewski committed Mar 17, 2023
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- 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 `(https://doi.org/10.1016/j.commatsci.2022.111254) <https://doi.org/10.1016/j.commatsci.2022.111254>`_

**News:**
News
----

- **(v0.11.0)** Some common questions are now addressed in the
`documentation FAQ
section <https://pysipfenn.readthedocs.io/en/stable/faq.html>`__.
- **(v0.11.0)** The model downloads from Zenodo are now multithreaded
and are 15 times faster.
- **(March 2023 Workshop)** We would like to thank all of our amazing
attendees for making our workshop, co-orgazined with the `Materials
attendees for making our workshop, co-organized with the `Materials
Genome Foundation <https://materialsgenomefoundation.org>`__, such a
success! Over 100 of you simultaneously followed all exercises and,
at the peak, we loaded over 1,200GB of models into the HPC’s RAM. At
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.. note::
This project is under active development. We recommend using released (stable) versions.

Index
-----

.. toctree::
install
faq
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genindex
:maxdepth: 2
:caption: Contents

Applications
------------

pySIPFENN is a very flexible tool that can, in principle, be used for
the prediction of any property of interest that depends on an atomic
configuration with very few modifications. The models shipped by
default are trained to predict formation energy because that is what our
research group is interested in; however, if one wanted to predict
Poisson’s ratio and trained a model based on the same features, adding
it would take minutes. Simply add the model in open ONNX format and link
it using the *models.json* file, as described in the documentation.

Real-World Examples
-------------------

In our line of work, pySIPFENN and the formation energies it predicts are
usually used as a computational engine that generates proto-data for
creation of thermodynamic databases (TDBs) using ESPEI
(https://espei.org). The TDBs are then used through pycalphad
(https://pycalphad.org) to predict phase diagrams and other
thermodynamic properties.

Another of its uses in our research is guiding the Density of Functional
Theory (DFT) calculations as a low-cost screening tool. Their efficient
conjunction then drives experiments leading to the discovery of new
materials, as presented in these two papers:

- Sanghyeok Im, Shun-Li Shang, Nathan D. Smith, Adam M. Krajewski,
Timothy Lichtenstein, Hui Sun, Brandon J. Bocklund, Zi-Kui Liu,
Hojong Kim, Thermodynamic properties of the Nd-Bi system via emf
measurements, DFT calculations, machine learning, and CALPHAD
modeling, Acta Materialia, Volume 223, 2022, 117448,
https://doi.org/10.1016/j.actamat.2021.117448.

- Shun-Li Shang, Hui Sun, Bo Pan, Yi Wang, Adam M. Krajewski, Mihaela
Banu, Jingjing Li & Zi-Kui Liu, Forming mechanism of equilibrium and
non-equilibrium metallurgical phases in dissimilar aluminum/steel
(Al–Fe) joints. Nature Scientific Reports 11, 24251 (2021).
https://doi.org/10.1038/s41598-021-03578-0

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