Capabilities
============

Welcome to the DeepH-dock capabilities library. It contains various use cases designed to help you get started quickly.

.. toctree::
    :maxdepth: 1
    :caption: Contents

    Analyze ➯ Dataset Analysis <analyze/dataset/demo.ipynb>
    Analyze ➯ Error Analysis <analyze/error/demo.ipynb>
    Analyze ➯ Data Equivariance <analyze/dft_equiv/demo.ipynb>
    Convert ➯ OpenMX Interface <convert/openmx/demo.ipynb>
    Convert ➯ HopCP Interface <convert/hopcp/demo.ipynb>
    Convert ➯ DeepH Interface <convert/deeph/demo.ipynb>
    Convert ➯ ABACUS Interface <convert/abacus/demo.ipynb>
    Convert ➯ FHI-aims Interface <convert/fhi_aims/demo.ipynb>
    Convert ➯ SIESTA Interface <convert/siesta/demo.ipynb>
    Design ➯ Mattergen & CHGNet <design/mattergen_chgnet/demo.ipynb>
    Design ➯ Twist 2D materials <design/twist_2d/demo.ipynb>
    Compute ➯ Hamiltonian Diagonalization <compute/eigen/demo.ipynb>
    Compute ➯ Overlap Matrix <compute/overlap/demo.ipynb>
    Compute ➯ PySCF Interface <compute/pyscf/demo.ipynb>
    Compute ➯ Density Matrix <compute/density_matrix/demo.ipynb>