New directions and opportunities for symmetry-centric structural science

TL;DR

This paper explores past achievements and future opportunities in symmetry-based structural science across multiple scientific fields.

Contribution

The paper introduces new directions in symmetry-centric tools and data sources for structural analysis.

Findings

The ISOTROPY Software Suite has enabled significant progress in characterizing phase transitions and structural distortions.

New unexplored frontiers in symmetry-centric structural science are identified for future research.

Shared infrastructure has enabled interdisciplinary high-impact science for four decades.

Abstract

The crystallographic research community has a strong tradition of building and leveraging shared infrastructure for doing high-impact science at the intersection of chemistry, biochemistry, physics, materials science, and geology. Though much has been done already, the opportunities that yet lay ahead are vast and exciting. We will review milestones from our journey in developing symmetry-centric data sources and computational tools for the characterization of phase transitions and structural distortions (publicly available via the ISOTROPY Software Suite) over the past 40 years, and will highlight some of the relatively uncharted frontiers in symmetry-centric structural science that now beckon to new explorers.