Powder X-ray diffraction
(PXRD) is widely used to study atomic
arrangements in ordered materials. The Bragg equation, which describes
diffraction of a three-dimensional crystal, fails in two-dimensional
(2D) cases. Complete integration of diffraction signals from a continuum
instead of discrete directions in the Bragg equation is thus required
for proper data interpretation of 2D materials. Furthermore, modeling
of preferred orientation of the 2D crystals as well as geometric disorders
are also of vital importance. Here, we present a complete integration
method in real space (CIREALS) for PXRD simulation of monolayer or
multilayer 2D crystals, especially 2D metal–organic layers
and 2D covalent organic frameworks. By working in real space instead
of reciprocal space, we can readily capture the 2D geometry and preferred
orientation of these materials. The predicted PXRD patterns by CIREALS
facilitates structure analysis of these new types of 2D material.