A new era is emerging at scientific user facilities

Global scientific exchange has been profoundly perturbed by the COVID-19 pandemic, altering user travel behaviours and accelerating the use of remote access. Combined with the advent of artificial intelligence (AI), these trends together can change how large-scale user scientific facilities are used by the community and managed by operators.

What is isostructurality? Questions on the definition

The phenomenon and definition of isostructurality are discussed. It deserves reconsideration regarding the aspects of symmetry, measure of similarity and formation of supramolecular interactions.

A new approach for serial electron diffraction data collection

This commentary describes a novel method for serial electron diffraction data collection in electron crystallography, utilizing a scanning transmission electron microscope to rapidly obtain patterns with low radiation dose. This approach, demonstrated with zeolite samples, has the potential to provide highly automated and rapid structures from nanocrystalline materials.

The interoperability of crystallographic data and databases

Interoperability of scientific data within crystallography has been achieved to a high level by the adoption of standard exchange formats and protocols. Extending such interoperability across other disciplines is a goal of the International Science Council Committee CODATA, to which the IUCr has been a leading contributor. Our article combines a description of the importance of interoperability for addressing grand challenges with a desire to stimulate the crystallographic community to continue exploring this topic.

C-SPAM: an open-source time-resolved specimen vitrification device with light-activated molecules

An open-source platform for light-coupled cryo-electron microscopy specimen preparation is presented.

The role of alkyl chain length in the melt and solution crystallization of paliperidone aliphatic prodrugs

Structural determination and crystallization behavior of paliperidone prodrugs modified with different alkyl chain lengths is described.

Unravelling the components of diffuse scattering using deep learning

A deep-learning method is applied to separate the components of diffuse scattering from chemical short-range order and the molecular form factor. The method is validated against a large simulated dataset and further tested on a real example, resulting in output components of sufficient quality to use for quantitative analysis.

Enhancing hydrogen positions in X-ray structures of transition metal hydride complexes with dynamic quantum crystallography

Hirshfeld atom refinement with anisotropic hydrogen thermal motions estimated using sophisticated methods, such as NoMoRe and SHADE3, was applied to X-ray data collected for transition metal hydride complexes.

Conformation–aggregation interplay in the simplest aliphatic ethers probed under high pressure

The most stable trans–trans conformation of the di­ethyl ether molecule hinders its aggregation due to restricted access to the oxygen atom. This hindrance can be removed by conformational transformation under high pressure.

STEM SerialED: achieving high-resolution data for ab initio structure determination of beam-sensitive nanocrystalline materials

An implementation of scanning transmission electron microscopy serial electron diffraction (SerialED) through scripting is proposed. SerialED and continuous-rotation electron diffraction refinement results for the structure of zeolite Y are compared, and the structure of beam-sensitive ZSM-25 is solved by direct methods from electron diffraction data for the first time.

Dynamic X-ray speckle-tracking imaging with high-accuracy phase retrieval based on deep learning

A deep-learning based speckle-tracking imaging method is developed, and high-accuracy phase retrieval is successfully achieved with a single shot.

Refining short-range order parameters from the three-dimensional diffuse scattering in single-crystal electron diffraction data

This study compares, for the first time, short-range order parameters refined from the diffuse scattering in single-crystal X-ray and single-crystal electron diffraction data.

Structure determination using high-order spatial correlations in single-particle X-ray scattering

A method is described for determining the 3D structure of a sample from X-ray free-electron laser single-particle diffraction patterns by analyzing different orders of spatial correlations of diffraction intensities.

Orientational ordering and assembly of silica–nickel Janus particles in a magnetic field

The alignment and self-assembly behavior of silica–nickel Janus particles in an external magnetic field were probed by ultra small-angle X-ray scattering. A theoretical framework is provided for the quantitative interpretation of the observed anisotropic scattering features.

Orientational analysis of atomic pair correlations in nanocrystalline indium oxide thin films

Grazing-incidence total X-ray scattering allows for orientational pair distribution function analysis of indium oxide thin films with only a single measurement. Elucidation of information such as effects of film anisotropy on bond lengths in specific orientations relative to the substrate and determination of orientation in X-ray amorphous films is demonstrated.