Harmonic, quasi-harmonic, and anharmonic phonon properties of crystals are getting to be
better predicted using first-principles phonon calculations by virtue of the progress of the …

Materials Cloud is a platform designed to enable open and seamless sharing of resources
for computational science, driven by applications in materials modelling. It hosts (1) archival …

The ever-growing availability of computing power and the sustained development of
advanced computational methods have contributed much to recent scientific progress …

The expansive production of data in materials science, their widespread sharing and
repurposing requires educated support and stewardship. In order to ensure that this need …

Abstract The Open Databases Integration for Materials Design (OPTIMADE) consortium has
designed a universal application programming interface (API) to make materials databases …

Quaternary mixed-metal chalcohalides (Sn2M (III) Ch2X3) are emerging as promising lead-
free, perovskite-inspired photovoltaic absorbers. Motivated by recent developments of a first …

By introducing a common representational system for metadata that describe the employed
simulation workflows, diverse sources of data and platforms in computational molecular …

Abstract The Crystallography Open Database (COD, http://crystallography. net/) is as of the
time of writing the largest open-access collection of mineral, metal organic, organometallic …

For large-scale screening studies there is a need to estimate the diffusion of gas molecules
in nanoporous materials more efficiently than (brute force) molecular dynamics. In particular …

Density-functional theory methods and codes adopting periodic boundary conditions are
extensively used in condensed matter physics and materials science research. In 2016, their …