Extend analysis WG

[t-reents]

• add methods to just evaluate the energy, i.e., currently only relaxations are supported. This is important to analyze the output of the diffusion model without running relaxation
• add methods to evaluate the forces

[t-reents]

Maybe add an optional force evaluation to relaxation and also initial energies. For example:

• return_initial_energies. return_initial_forces, return_final_forces

In this way, one doesn't have to submit another job and has to wait for the queue.

Still, also implement individual functions so that it can be used also without relaxations, i.e., for the inpainted structures without relaxing them