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Skyrmions are twirling magnetic textures whose non-trivial topology leads to particle-like properties promising for information technology applications. Perhaps the most important aspect of interacting particles is their ability to form…
In this paper we consider in detail the properties of dynamical heterogeneity in lattice glass models (LGMs). LGMs are lattice models whose dynamical rules are based on thermodynamic, as opposed to purely kinetic, considerations. We devise…
Equilibrium aspects of molecular recognition of rigid biomolecules are investigated using coarse-grained lattice models. The analysis is carried out in two stages. First an ensemble of probe molecules is designed with respect to the target…
BCC transition metals (TMs) exhibit complex temperature and strain-rate dependent plastic deformation behaviour controlled by individual crystal lattice defects. Classical empirical and semi-empirical interatomic potentials have limited…
We investigate the structural similarities between liquid water and 53 ices, including 20 knowncrystalline phases. We base such similarity comparison on the local environments that consist of atoms within a certain cutoff radius of a…
We investigate the transferability of machine learning interatomic potentials across concentration variations in chemically similar systems, using aqueous potassium hydroxide solutions as a case study. Despite containing identical chemical…
Thermodynamics could be seen as an expression of physics at a high epistemic level. As such, its potential as an inductive bias to help machine learning procedures attain accurate and credible predictions has been recently realized in many…
High-temperature alloy design requires a concurrent consideration of multiple mechanisms at different length scales. We propose a workflow that couples highly relevant physics into machine learning (ML) to predict properties of complex…
The quantum nature of the hydrogen lattice in superconducting hydrides can have crucial effects on the material's properties. Taking a detailed look at the dynamic stability of the recently predicted BaSiH$_8$ phase, we find that the…
First-principles computations are the driving force behind numerous discoveries of hydride-based superconductors, mostly at high pressures, during the last decade. Machine-learning (ML) approaches can further accelerate the future…
We introduce a machine learning approach to determine the transition dynamics of silicon atoms on a single layer of carbon atoms, when stimulated by the electron beam of a scanning transmission electron microscope (STEM). Our method is…
We propose a method for measuring the temperature of fermionic atoms in an optical lattice potential from the intensity of the scattered light in the far-field diffraction pattern. We consider a single-component gas in a tightly-confined…
Inspired by the growing interest in probing many-body phases in novel two-dimensional lattice geometries we investigate the properties of cold atoms as they could be observed in an optical Lieb lattice. We begin by computing Wannier…
Lattice constants such as unit cell edge lengths and plane angles are important parameters of the periodic structures of crystal materials. Predicting crystal lattice constants has wide applications in crystal structure prediction and…
This review gives a critical assessment of the current state of lattice simulations of QCD thermodynamics and what it teaches us about hot hadronic matter. It outlines briefly lattice methods for studying QCD at nonzero temperature and zero…
I review our current understanding of the properties of strongly interacting matter at high temperatures, based upon numerical calculations in lattice QCD. I discuss the chiral and deconfining aspects of the QCD transition, the equation of…
Hydrogen embrittlement can cause a dramatic deterioration of the mechanical properties of high-strength metallic materials. Despite decades of experimental and modelling studies, the exact underlying mechanisms behind hydrogen embrittlement…
A structural study is presented of ab-initio molecular dynamics simulations of Ge-As-Se calcogenide glasses performed at the same mean coordination number but differing stoichiometry ranging between Se rich and Se poor glasses. Starting…
A discrete model for the sintering of polydisperse, inhomogeneous arrays of cylinders is presented with empirical contact force-laws, taking into account plastic deformations, cohesion, temperature dependence (melting), and long-time…
Crystal structure search is a long-standing challenge in materials design. We present a dataset of more than 100,000 structural relaxations of potential battery anode materials from randomized structures using density functional theory…