Materials and External Engines

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