The fascinating patterns of collective motion created by autonomously driven particles have
fuelled active-matter research for over two decades. So far, theoretical active-matter …

Grain boundaries (GBs) are central defects for describing polycrystalline materials, and
playing major role in a wide-range of physical properties of polycrystals. Control over GB …

Successful scientific applications of large-scale molecular dynamics often rely on automated
methods for identifying the local crystalline structure of condensed phases. Many existing …

The freud Python package is a library for analyzing simulation data. Written with modern
simulation and data analysis workflows in mind, freud provides a Python interface to fast …

A great success of solid state physics comes from the characterization of crystal structures in
the reciprocal (wave vector) space. The power of structural characterization in Fourier space …

In the design and development of novel materials that have excellent mechanical properties,
classification and regression methods have been diversely used across mechanical …

Closing the gap between experiments and simulations in the investigation of high-pressure
silicon phase transitions calls for advanced, new-generation modeling approaches. By …

Previous attempts to characterize shale gas transport in nanopores are not fully successful
due to the fact that the presence of water within shale reservoirs is generally overlooked. In …

We consider unsupervised learning methods for characterizing the disordered microscopic
structure of supercooled liquids and glasses. Specifically, we perform dimensionality …

In polycrystalline materials, grain boundaries are sites of enhanced atomic motion, but the
complexity of the atomic structures within a grain boundary network makes it difficult to link …