6. Interfaces

There are a number of interfaces available, mostly through the atomic simulation environment.

It is furthermore relatively easy to add a new interface, as long as they are found within ASE.

So far, the following interfaces are supported:

• Gaussian

• Psi4

• DPData

Available Interfaces

• 6.1. Gaussian Input/Output interfaces
  • GaussianInterface
• 6.2. Psi4 Input/Output interfaces
  • Psi4Interface
• 6.3. Interface to DPData
  • DPDataInterface
• 6.4. DeepMDIO Input/Output interfaces
  • DeepMDData
  • DeepMDInterface
• 6.5. DFTB+ Input/Output interfaces
  • DFTBInterface
• 6.6. XTB Input/Output interfaces
  • XTBInterface
• 6.7. Abstract Interface
  • AbstractIO
• 6.8. Scanning Interface
  • Scan