We demonstrate a machine learning-based approach which predicts the properties of crystal
structures following relaxation based on the unrelaxed structure. Use of crystal graph …

The elements hydrogen, carbon, nitrogen and oxygen are assumed to comprise the bulk of
the interiors of the ice giant planets Uranus, Neptune, and sub-Neptune exoplanets. The …

Under high pressures and temperatures, molecular systems with substantial polarization
charges, such as ammonia and water, are predicted to form superionic phases and dense …

Data-driven methods have transformed the prospects of the computational chemical
sciences, with machine-learned interatomic potentials (MLIPs) speeding up calculations by …

The thermodynamic parameter pressure is ideal for producing novel ultraincompressible
and superhard materials as it promotes the formation of polymeric frameworks and higher …

Noble gas elements have been illustrated to exhibit chemical activity to form unconventional
compounds at high pressure. In this paper, we report combined structure prediction and first …

Recent studies have demonstrated that the chemical reactivity of noble gas elements, such
as Xe and He, increases significantly under high pressure, leading to the discovery of many …

Data driven methods have transformed the prospects of the computational chemical
sciences, with machine learned interatomic potentials (MLIPs) speeding up calculations by …

We report a joint experimental and computational study of the photoelectron spectroscopy
and the dissociative photoionization of fulminic acid, HCNO. The molecule is of interest to …

The elements hydrogen, carbon, and nitrogen are among the most abundant in the solar
system. Still, little is known about the ternary compounds these elements can form under the …