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Article
Geometry-enhanced pretraining on interatomic potentials
Machine learning interatomic potentials (MLIPs) describe the interactions between atoms in materials and molecules by learning them from a reference database generated by ab initio calculations. MLIPs can accu...
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Article
Open AccessTransferable equivariant graph neural networks for the Hamiltonians of molecules and solids
This work presents an E(3) equivariant graph neural network called HamGNN, which can fit the electronic Hamiltonian matrix of molecules and solids by a complete data-driven method. Unlike invariant models that...
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Article
Real-time mass spectrometric characterization of the solid–electrolyte interphase of a lithium-ion battery
The solid–electrolyte interphase (SEI) dictates the performance of most batteries, but the understanding of its chemistry and structure is limited by the lack of in situ experimental tools. In this work, we pr...
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Article
Atomic origins of water-vapour-promoted alloy oxidation
The presence of water vapour, intentional or unavoidable, is crucial to many materials applications, such as in steam generators, turbine engines, fuel cells, catalysts and corrosion1–4. Phenomenologically, water...
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Chapter and Conference Paper
The Analytical Algorithm of Program Quaternion in the Arbitrary Spacecraft Attitude-Adjusting Control
The analytical algorithm of program quaternion is studied, aiming at the problem of the arbitrary spacecraft attitude-adjusting control. It also provides the analytical constructor method of the program quater...
