Interface

2025 June 16

CrySPY supports multiple structure optimizers:

First-principles calculation
- VASP
- Quantum Espresso
- OpenMX (CrySPY 0.9.0 or later)
Interatomic potential
- soiap
- LAMMPS
Other (Machine learning potentials and other models that support ASE)
- ASE (CrySPY 1.2.0 or later)
- Interactive mode（ASE）（CrySPY 1.4.0 or later）

At least one optimizer is required.

Algorithm compatibility

CrySPY 1.4.0
Developing additional interfaces for EA-vc.

	RS	EA	EA-vc	BO	LAQA
VASP	✓	✓	×	✓	✓
Quantum Espresso	✓	✓	×	✓	✓
OpenMX	✓	✓	×	✓	×
soiap	✓	✓	×	✓	✓
LAMMPS	✓	✓	×	✓	×
ASE	✓	✓	✓	✓	×
Interactive (ASE)	✓	✓	✓	×	×

Option compatibility

	energy_step_flag	struc_step_flag	force_step_flag	stress_step_flag
VASP	✓	✓	✓	✓
Quantum Espresso	✓	✓	✓	✓
OpenMX	×	×	×	×
soiap	✓	✓	✓	✓
LAMMPS	×	×	×	×
ASE	×	×	×	×