The nucleation of crystals in liquids is one of nature's most ubiquitous phenomena, playing
an important role in areas such as climate change and the production of drugs. As the early …

Melting of solids is a common phenomenon in nature. It is also one of the most important
phase transformations in materials science and engineering. In recent years, extensive …

Water plays a critical role in erosion and sediment transport and this relationship is most
evident in the hyperarid Atacama Desert of Northern Chile, a region characterized by …

In this work we present an implementation for the calculation of the melting point of ice I h
from direct coexistence of the solid-liquid interface. We use molecular dynamics simulations …

Here we introduce the LASP code, which is designed for large‐scale atomistic simulation of
complex materials with neural network (NN) potential. The software architecture and …

Molecular dynamics simulations have been performed to estimate the three-phase (solid
hydrate-liquid water-gaseous methane) coexistence line for the water-methane binary …

Simulating collision cascades and radiation damage poses a long-standing challenge for
existing interatomic potentials, both in terms of accuracy and efficiency. Machine-learning …

Accurate and efficient prediction of melting points for complex molecules is still a
challenging task for molecular simulation, although many methods have been developed …

Contrary to continuous phase transitions, where renormalization group theory provides a
general framework, for discontinuous phase transitions such a framework seems to be …

Abstract Machine learning approaches have been extensively applied to improve the
accuracy and reliability of potentials, addressing inherent limitations in molecular dynamics …