Hi everyone,

I am trying to build the unit cell of a COF (in order to simulate the PXRD pattern for comparison with experimental data). I am building a unit cell and pasting the molecule fragments for the edges and vertices in, which i want to connect and then optimize the geometry.

However, when i paste the molecue fragments, they don't appear in the same plane within the unit cell and are also not parallel to the plane of the unit cell. The geometry optimization does not solve this either.

Any suggestions on how to get molecular fragments to be exactely in plane in order to get finally end up with a planar layered COF?