Machine learning is transforming many scientific fields, including computational materials science. For about two decades, scientists have been using it to make accurate yet inexpensive calculations ...

(a) A feasible route for developing large materials models capable of describing the structure-property relationship of materials. The universal materials model of DeepH accepts an arbitrary material ...

The design and development of novel materials with superior properties demands a comprehensive analysis of their atomic and electronic structures. Electron energy parameters such as ionization ...