Transform unit cell to orthogonal cell


I was wondering if there is any way to convert an hexagonal unit cell to an orthogonal one with ase. This considering that the unit cell is periodic.

Thank you in advance.

Hi Cata,

Not really, but you can use It requires choosing a 3x3 integer matrix so as to perform the mapping you want.

There’s a general find_optimal_cell_shape tool as well, which will do the job if given the right inputs, but it may run inefficiently.

Best regards