<h2>Overview</h2>
sisl is an open-source density functional theory API framework designed for post-analyzing output from density functional theory codes and conducting tight-binding calculations. The framework is versatile as it integrates with various density functional theory codes and has a strong connection with LCAO codes like Siesta. sisl stands out with its support for non-equilibrium Green function calculations using TBtrans as a backend.
<h2>Features</h2>
<ul>
<li>Simple command-line interface: Extract or plot calculation outputs efficiently.</li>
<li>Tight-binding API: Easy creation of tight-binding matrices for electronic structure analysis.</li>
<li>Manipulation of sparse matrices: Extract, replace, append matrices, and sub-matrices seamlessly.</li>
<li>Post-analyze DFT simulations: Conduct density of states, inverse participation ratio, and more on LCAO Hamiltonians.</li>
<li>Post-analyze NEGF simulations: Create and analyze NEGF outputs effectively with TBtrans.</li>
<li>Real-space grid analysis: Perform operations on DFT real-space grid outputs.</li>
<li>Conversion of geometries and real-space grid: Convert geometry files and real-space grid file formats easily.</li>
<li>User-contributed toolboxes: Share methodologies through contributed toolboxes.</li>
<li>Interoperability with other codes: Seamless integration with ASE and pymatgen.</li>
</ul>

Zerothi

Sisl