Abinit is a material-and nanostructure-oriented package that implements density-functional
theory (DFT) and many-body perturbation theory (MBPT) to find, from first principles …

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

Interatomic potentials (IAPs), which describe the potential energy surface of atoms, are a
fundamental input for atomistic simulations. However, existing IAPs are either fitted to narrow …

Enabling accurate prediction of battery failure will lead to safer battery systems, as well as
accelerating cell design and manufacturing processes for increased consistency and …

ABSTRACT ABINIT is probably the first electronic-structure package to have been released
under an open-source license about 20 years ago. It implements density functional theory …

EPW is an open-source software for ab initio calculations of electron–phonon interactions
and related materials properties. The code combines density functional perturbation theory …

The heat capacity of a material is a fundamental property of great practical importance. For
example, in a carbon capture process, the heat required to regenerate a solid sorbent is …

We present a benchmark test suite and an automated machine learning procedure for
evaluating supervised machine learning (ML) models for predicting properties of inorganic …

Improvements in the efficiency and availability of quantum chemistry codes, supercomputing
centers, and open materials databases have transformed the accessibility of computational …

In this paper, we demonstrate an application of the Transformer self-attention mechanism in
the context of materials science. Our network, the Compositionally Restricted Attention …