Support constraints in the relaxation

[zdcao121]

Currently, it seems the torch-sim does not support setting constraints like ase in the relaxation or MD.

[abhijeetgangan]

@zdcao121 Which constraints do you think would be good addition?

[zdcao121]

@abhijeetgangan fix space group symmetry in the relaxation, like FixSymmetry in ase.

[t-reents]

Personally, I'd also find an equivalent to FixAtoms in ASE quite useful, i.e., fixing the positions of certain atoms in a structure during relaxation.

[efako]

FIxAtoms - like constraint would indeed be super useful!

[RokasEl]

➕ on supporting FixAtoms. Would be super useful!