Materials and External Engines
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These examples focus on periodic materials workflows, spectra and band
structures in solid-state settings, and interfaces to external
engines.

* Band structure with DFTB (SCC-DFTB, GFN1-xTB)

* Band structure with BAND (HSE06, DFT+U)

* Band structure with Quantum ESPRESSO (PBE)

* Quantum ESPRESSO phonon band structure and DOS for BeO

* Quantum ESPRESSO IR and Raman spectra for BeO

* VASP geometry optimization with PLAMS

* Surface Energy with ReaxFF

* In-cell adsorption energies with ReaxFF

* BSSE correction for H2O on ZnO(10-10)

* Simulating XRD Patterns from a CIF Structure
