Molecular dynamics (MD) has evolved into a ubiquitous, versatile and powerful
computational method for fundamental research in science branches such as biology …

The past decade has seen substantial growth in research into how changes in the
biomechanical and biophysical properties of cells and subcellular structures influence, and …

Refractory high-entropy alloys (RHEAs) are of interest for ultrahigh-temperature
applications. To overcome their drawbacks—low-temperature brittleness and poor creep …

Abstract Machine learned force fields typically require manual construction of training sets
consisting of thousands of first principles calculations, which can result in low training …

Ferroelectrics are usually inflexible oxides that undergo brittle deformation. We synthesized
freestanding single-crystalline ferroelectric barium titanate (BaTiO3) membranes with a …

We present a libre, Open Source command-line program named Atomsk, that aims at
creating and manipulating atomic systems for the purposes of ab initio calculations, classical …

We introduce a Gaussian approximation potential (GAP) for atomistic simulations of liquid
and amorphous elemental carbon. Based on a machine learning representation of the …

Graphite and other lamellar materials are used as dry lubricants for macroscale metallic
sliding components and high-pressure contacts. It has been shown experimentally that …

We review some recently published methods to represent atomic neighborhood
environments, and analyze their relative merits in terms of their faithfulness and suitability for …

Graphene-based materials can have well-defined nanometer pores and can exhibit low
frictional water flow inside them, making their properties of interest for filtration and …