Data‐driven science is heralded as a new paradigm in materials science. In this field, data is
the new resource, and knowledge is extracted from materials datasets that are too big or …

Owing to the rapid developments to improve the accuracy and efficiency of both
experimental and computational investigative methodologies, the massive amounts of data …

Since the classical molecular dynamics simulator LAMMPS was released as an open source
code in 2004, it has become a widely-used tool for particle-based modeling of materials at …

Abstract The Joint Automated Repository for Various Integrated Simulations (JARVIS) is an
integrated infrastructure to accelerate materials discovery and design using density …

The atomic cluster expansion is a general polynomial expansion of the atomic energy in
multi-atom basis functions. Here we implement the atomic cluster expansion in the …

The atomic simulation environment (ASE) is a software package written in the Python
programming language with the aim of setting up, steering, and analyzing atomistic …

Molecular modeling and simulation are invaluable tools for nanoscience that predict
mechanical, physicochemical, and thermodynamic properties of nanomaterials and provide …

Combining materials science, artificial intelligence (AI), physical chemistry, and other
disciplines, materials informatics is continuously accelerating the vigorous development of …

Elemental gallium possesses several intriguing properties, such as a low melting point, a
density anomaly and an electronic structure in which covalent and metallic features coexist …

The focused ion beam (FIB) is a powerful tool for fabrication, modification, and
characterization of materials down to the nanoscale. Starting with the gallium FIB, which was …