ASE

Here are the collection of WorkGraphs for ASE calculators

Contents:

• EMT
  • Calculator
  • Atomization energy
• Quantum ESPRESSO
  • Calculator
  • Atomization
  • Equation of state (EOS)
  • Relaxation
  • Elastic constants
  • Bands Structure
  • Projected density of states (PDOS)
  • Surface slabs
  • Bader charge analysis
  • X-ray photoelectron spectroscopy (XPS)
  • X-ray Absorption Near Edge Structure (XANES)
  • Modules