Phase seeding may provide a gateway to structure solution by deep learning

Carrozzini et al. [(2025), Acta Cryst. A81, 188–201] propose a hybrid phasing strategy where coarse phase estimates for a subset of strong reflections – potentially ML-derived – serve as seeds for dual-space ab initio methods. This can enhance structure solution for large non-centrosymmetric systems.

Benchmarking 3D-ΔPDF analysis using in-house X-ray sources

Measurement of diffuse scattering data and subsequent three-dimensional difference pair-distribution function (3D-ΔPDF) analysis of correlated disorder are compared for in-house and synchrotron sources.

Updating direct methods III. Reduction of structural complexity when first-rank semi-invariants are estimated via the Patterson map

A novel theory for the one-phase semi-invariant estimates is presented. The theoretical approach uses the Patterson map as prior information.

Direct derivation of anisotropic atomic displacement parameters from molecular dynamics simulations in extended solids with substitutional disorder using a neural network potential

Direct derivation of anisotropic atomic displacement parameters is possible using molecular dynamics simulations of supercells at finite temperature.

Double-slit X-ray dynamical diffraction in elastically deformed crystals

The double-slit Laue symmetrical case dynamical diffraction of X-rays in a crystal influenced by a constant temperature gradient is investigated. The dynamical diffraction double-slit interference fringes are formed; for the period of the fringes an expression is obtained, which depends on the modulus of the temperature gradient and is polarization sensitive.

Refuting `a new theory for X-ray diffraction' – a reciprocal-space approach

A `new theory for X-ray diffraction' proposed by Fewster in 2014 is shown to be based on a conceptual error. Residual intensity away from Bragg peaks is also discussed.

Crystal tensor properties of magnetic materials with and without spin–orbit coupling. Application of spin point groups as approximate symmetries

We have studied the constraints that the spin group symmetry imposes on the most important crystal tensors, on the basis of a generalization of the Neumann principle to spin point groups. Some examples of real materials are presented, and their tensor forms under the spin and magnetic point groups are compared.

Symmetries of all lines in monolayer crystals

Scanning tables for the layer groups are presented, listing the crystal symmetries for all rational lines in all layer groups (describing monolayer crystals). This has applications for linear defects and domain walls in 2D materials.

Band and Curie limit symmetry groups

The contradiction between 7 band symmetry groups and 5 uniaxial Curie limit symmetry groups is resolved. There arise 2 more limit symmetry groups with true inversion axes if we change the understanding of the symmetry axis n → ∞.