Abstract Machine learning (ML) is rapidly revolutionizing many fields and is starting to
change landscapes for physics and chemistry. With its ability to solve complex tasks …

Progress in the discovery of new materials has been accelerated by the development of
reliable quantum-mechanical approaches to crystal structure prediction. The properties of a …

Motivated by the recent report of room-temperature superconductivity at near-ambient
pressure in N-doped lutetium hydride, we performed a comprehensive, detailed study of the …

Two hydrogen-rich materials, H 3 S and LaH 10, synthesized at megabar pressures, have
revolutionized the field of condensed matter physics providing the first glimpse to the …

The non-serendipitous discovery of materials with targeted properties is the ultimate goal of
materials research, but to date, materials design lacks the incorporation of all available …

Thanks to the development of experimental high-pressure techniques and methods for
crystal-structure prediction based on quantum mechanics, in the past decade, numerous …

Pressure is a fundamental thermodynamic variable that can be used to control the properties
of materials, because it reduces interatomic distances and profoundly modifies electronic …

Exceptional molecules and materials with one or more extraordinary properties are both
technologically valuable and fundamentally interesting, because they often involve new …

Achieving the 2016 Paris agreement goal of limiting global warming below 2° C and
securing a sustainable energy future require materials innovations in renewable energy …

We have developed a software package CALYPSO (Crystal structure AnaLYsis by Particle
Swarm Optimization) to predict the energetically stable/metastable crystal structures of …