Niu H Bonati L Piaggi PM Parrinello M 2020 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. In order to simulate this complex system, we construct an ab initio quality interaction potential by training a neural network on a set of density functional theory calculations performed on configurations generated in multithermal-multibaric simulations. Here we show that the relative equilibrium between liquid gallium, α-Ga, β-Ga, and Ga-II is well described. The resulting phase diagram is in agreement with the experimental findings. The local structure of liquid gallium and its nucleation into α-Ga and β-Ga are studied. We find that the formation of metastable β-Ga is kinetically favored over the thermodinamically stable α-Ga. Finally, we provide insight into the experimental observations of extreme undercooling of liquid Ga. application/pdf https://sonar.ch/global/documents/77849 eng info:eu-repo/semantics/altIdentifier/doi/10.1038/s41467-020-16372-9 info:eu-repo/semantics/altIdentifier/pmid/32461573 info:eu-repo/semantics/openAccess Nature communications. - 2020 General Biochemistry, Genetics and Molecular Biology General Physics and Astronomy General Chemistry Ab initio phase diagram and nucleation of gallium. http://purl.org/coar/resource_type/c_6501