An extensible Julia toolkit for symmetry-aware dual-space phasing in arbitrary dimensions.

Area of Science:

• Crystallography
• Materials Science
• Computational Science

Background:

• The crystallographic phase problem is a significant challenge in determining material structures from diffraction data.
• Existing methods may struggle with complex structures like aperiodic crystals and quasicrystals.

Purpose of the Study:

• To develop an open-source software toolkit in Julia for solving the phase problem.
• To specifically address challenges in analyzing aperiodic crystals and quasicrystals.
• To provide a flexible platform for implementing and testing iterative phasing algorithms.

Main Methods:

• Development of a Julia-based software toolkit utilizing dual-space iterative algorithms.
• Implementation of a novel symmetry-breaking anti-aliasing sampling scheme for computational efficiency.
• Inclusion of a reference charge-flipping algorithm and support for custom algorithm integration.

Main Results:

• The toolkit efficiently solves the phase problem for aperiodic crystals and quasicrystals.
• The anti-aliasing sampling scheme optimizes performance with anisotropic diffraction data.
• Users can implement custom phasing algorithms with detailed control.

Conclusions:

• The presented toolkit offers a powerful and flexible solution for crystallographic phase determination.
• It advances the analysis of complex crystalline materials, including quasicrystals.
• The open-source nature promotes further research and development in phasing algorithms.