Interface

CrySPY is interfaced with several structure optimizers:

• First-principles calculation
  • VASP
  • Quantum Espresso
  • OpenMX (CrySPY 0.9.0 or later)
• Interatomic potential
  • soiap
  • LAMMPS
• Other
  • ASE (CrySPY 1.2.0 or later)

At least one optimizer is required.