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In this article, we demonstrate a method for inducing reversible crystal-to-crystal transitions in binary mixtures of soft colloidal particles. Through a controlled decrease of salinity and increasingly dominating electrostatic…
A routine crystallography technique, crystal structure analysis, is rarely performed in computational condensed matter research. The lack of methods to identify and characterize crystal structures reliably in particle simulation data…
Classical particle systems characterized by continuous size polydispersity, such as colloidal materials, are not straightforwardly described using statistical mechanics, since fundamental issues may arise from particle distinguishability.…
The geometric design of structures with optimized physical and chemical properties is one of the core topics in materials science. However, designing new functional materials is challenging due to the vast number of existing and the…
Properties of crystalline materials are closely linked to microstructure arising from the spatial arrangement, orientation, and phase of nanocrystals. Rapid characterization of crystalline microstructure can accelerate the identification of…
While colloids are promising building blocks for the self-assembly of materials with novel microstructures, their numerous tunable parameters inhibit brute force searching for appropriate parameter combinations that yield self-assembly of a…
Structural defects are ubiquitous in condensed matter, and not always a nuisance. For example, they underlie phenomena such as Anderson localization and hyperuniformity, and they are now being exploited to engineer novel materials. Here, we…
Machine learning has demonstrated great power in materials design, discovery, and property prediction. However, despite the success of machine learning in predicting discrete properties, challenges remain for continuous property prediction.…
Crystallization of the amorphous phases into metastable crystals plays a fundamental role in the formation of new matter, from geological to biological processes in nature to synthesis and development of new materials in the laboratory.…
We introduce a computational method to discover polymorphs in molecular crystals at finite temperature. The method is based on reproducing the crystallization process starting from the liquid and letting the system discover the relevant…
The rapid progress in precisely designing the surface decoration of patchy colloidal particles offers a new, yet unexperienced freedom to create building entities for larger, more complex structures in soft matter systems. However, it is…
The influence of the microstructure of a polycrystalline material on its macroscopic deformation response is still one of the major problems in materials engineering. For materials characterized by elastic-plastic deformation responses,…
Incorporation of physical principles in a network-based machine learning (ML) architecture is a fundamental step toward the continued development of artificial intelligence for materials science and condensed matter physics. In this work,…
Novel materials drive advancements in fields ranging from energy storage to electronics, with crystal structure characterization forming a crucial yet challenging step in materials discovery. In this work, we introduce \emph{deCIFer}, an…
We study property prediction for crystal materials. A crystal structure consists of a minimal unit cell that is repeated infinitely in 3D space. How to accurately represent such repetitive structures in machine learning models remains…
Inverse design is an outstanding challenge in disordered systems with multiple length scales such as polymers, particularly when designing polymers with desired phase behavior. We demonstrate high-accuracy tuning of poly(2-oxazoline) cloud…
The discovery of topological insulators has reformed modern materials science, promising to be a platform for tabletop relativistic physics, electronic transport without scattering, and stable quantum computation. Topological invariants are…
Colloidal synthesis of nanocrystals usually includes complex chemical reactions and multi-step crystallization processes. Despite the great success in the past 30 years, it remains challenging to clarify the correlations between synthetic…
The local arrangement of atoms is one of the most important predictors of mechanical and functional properties of materials. However, algorithms for identifying the geometrical arrangements of atoms in complex materials systems are lacking.…
This work deals with the inverse design in the field of photonic crystal based devices. Here an inverse method containing a fast and accurate simulation method integrated with a competent optimization method is presented. Two designs…