Simulations

These plug-ins provide the molecular simulations at the heart of SEAMM:

• DFTB+
• Energy
• FHI-aims
• Gaussian
• LAMMPS
• MBE
• Model Chemistry
• MOPAC
• ORCA
• Psi4
• QuickMin
• VASP
• xnn
• xTB

The TorchANI step, for the ANI machine-learned potentials, was deprecated in October 2026 and is no longer installed. Machine-learned potentials are provided by the xnn step, through the Model Chemistry step.