Machine learning potential (MLP) has been a popular topic in recent years for its capability to replace expensive first-principles calculations in some large systems. Meanwhile, message passing ...

Atomic simulations provide an effective means to understand the underlying physics of structural phase transformations. However, this remains a challenge for certain allotropic metals due to the ...

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 ...

The interatomic potential describes the interaction between a pair of atoms or the interaction of an atom with a group of atoms in a condensed phase. The potential must have both an attractive and a ...