.. DO NOT EDIT.
.. THIS FILE WAS AUTOMATICALLY GENERATED BY SPHINX-GALLERY.
.. TO MAKE CHANGES, EDIT THE SOURCE PYTHON FILE:
.. "generated_examples/1-ase-simulations/plot_dos_gap.py"
.. LINE NUMBERS ARE GIVEN BELOW.

.. only:: html

    .. note::
        :class: sphx-glr-download-link-note

        :ref:`Go to the end <sphx_glr_download_generated_examples_1-ase-simulations_plot_dos_gap.py>`
        to download the full example code.

.. rst-class:: sphx-glr-example-title

.. _sphx_glr_generated_examples_1-ase-simulations_plot_dos_gap.py:


Density of States (DOS) and Bandgap calculations with UPET
================================================================

Single-point evaluation of a bulk silicon cell with PET-MAD-DOS. The two silicon atoms
are displaced off their equilibrium positions and the DOS and bandgap is computed using
the :py:class:`~upet.calculator.PETMADDOSCalculator`. Additionally, we showcase the
performance of the denoising algorithm. The DOS is plotted with and without denoising,
and the predicted bandgap is printed for both cases. The denoised DOS is less
oscillatory and non-negative compared to the raw DOS.

.. GENERATED FROM PYTHON SOURCE LINES 12-39



.. image-sg:: /generated_examples/1-ase-simulations/images/sphx_glr_plot_dos_gap_001.png
   :alt: Density of States for Bulk Silicon
   :srcset: /generated_examples/1-ase-simulations/images/sphx_glr_plot_dos_gap_001.png
   :class: sphx-glr-single-img


.. rst-class:: sphx-glr-script-out

 .. code-block:: none

    Downloading PET-MAD-DOS model version: 1.0
    /home/runner/work/upet/upet/.tox/docs/lib/python3.13/site-packages/metatrain/utils/io.py:228: UserWarning: trying to upgrade an old model checkpoint with unknown version, this might fail and require manual modifications
      warnings.warn(
    /home/runner/work/upet/upet/.tox/docs/lib/python3.13/site-packages/metatomic_ase/_neighbors.py:78: UserWarning: `compute_requested_neighbors_from_options` is deprecated and will be removed in a future version. Please use `neighbor_lists_for_model` to get the calculators and call them directly.
      vesin.metatomic.compute_requested_neighbors_from_options(
    The keys in results is: dict_keys(['dos_raw', 'fermi_level', 'bandgap', 'dos_denoised'])
    Predicted bandgap: 0.5021 eV
    True Bandgap: 0.4667 eV (Under the same DFT paramters)






|

.. code-block:: Python


    import matplotlib.pyplot as plt
    import numpy as np
    import torch
    from ase.build import bulk

    from upet.calculator import PETMADDOSCalculator


    atoms = bulk("Si", cubic=True, a=5.43, crystalstructure="diamond")
    calculator = PETMADDOSCalculator(version="latest", device="cpu")
    with torch.no_grad():
        results = calculator.calculate(atoms)

    print(f"The keys in results is: {results.keys()}")
    print(f"Predicted bandgap: {results['bandgap']:.4f} eV")
    print("True Bandgap: 0.4667 eV (Under the same DFT paramters)")

    energy_grid = np.arange(len(results["dos_raw"])) * calculator.energy_interval

    plt.plot(energy_grid, results["dos_raw"], label="Raw DOS")
    plt.plot(energy_grid, results["dos_denoised"], label="Denoised DOS")
    plt.xlabel("Energy (eV)")
    plt.ylabel("Density of States (States/eV)")
    plt.title("Density of States for Bulk Silicon")
    plt.legend()
    plt.show()


.. rst-class:: sphx-glr-timing

   **Total running time of the script:** (0 minutes 9.936 seconds)


.. _sphx_glr_download_generated_examples_1-ase-simulations_plot_dos_gap.py:

.. only:: html

  .. container:: sphx-glr-footer sphx-glr-footer-example

    .. container:: sphx-glr-download sphx-glr-download-jupyter

      :download:`Download Jupyter notebook: plot_dos_gap.ipynb <plot_dos_gap.ipynb>`

    .. container:: sphx-glr-download sphx-glr-download-python

      :download:`Download Python source code: plot_dos_gap.py <plot_dos_gap.py>`

    .. container:: sphx-glr-download sphx-glr-download-zip

      :download:`Download zipped: plot_dos_gap.zip <plot_dos_gap.zip>`


.. only:: html

 .. rst-class:: sphx-glr-signature

    `Gallery generated by Sphinx-Gallery <https://sphinx-gallery.github.io>`_