Deep potentials for materials science
To fill the gap between accurate (and expensive) ab initio calculations and efficient atomistic
simulations based on empirical interatomic potentials, a new class of descriptions of atomic …
simulations based on empirical interatomic potentials, a new class of descriptions of atomic …
Reactant-induced dynamics of lithium imide surfaces during the ammonia decomposition process
Ammonia decomposition on lithium imide surfaces has been intensively investigated owing
to its potential role in a sustainable hydrogen-based economy. Here, through advanced …
to its potential role in a sustainable hydrogen-based economy. Here, through advanced …
[HTML][HTML] Weinan E, David J Srolovitz. Deep potentials for materials science
To fill the gap between accurate (and expensive) ab initio calculations and efficient atomistic
simulations based on empirical interatomic potentials, a new class of descriptions of atomic …
simulations based on empirical interatomic potentials, a new class of descriptions of atomic …
Liquid-liquid transition in water from first principles
A long-standing question in water research is the possibility that supercooled liquid water
can undergo a liquid-liquid phase transition (LLT) into high-and low-density liquids. We …
can undergo a liquid-liquid phase transition (LLT) into high-and low-density liquids. We …
How Does Structural Disorder Impact Heterogeneous Catalysts? The Case of Ammonia Decomposition on Non-stoichiometric Lithium Imide
Among the many catalysts suggested for ammonia decomposition, Li2NH has been shown
to be quite promising. In the recent past, we have performed extensive ab initio-quality …
to be quite promising. In the recent past, we have performed extensive ab initio-quality …
Moiré phonons in magic-angle twisted bilayer graphene
Magic-angle twisted bilayer graphene (TBG) has attracted significant interest recently due to
the discoveries of diverse correlated and topological states. In this work, we study the …
the discoveries of diverse correlated and topological states. In this work, we study the …
Layer-by-layer phase transformation in Ti3O5 revealed by machine-learning molecular dynamics simulations
Reconstructive phase transitions involving breaking and reconstruction of primary chemical
bonds are ubiquitous and important for many technological applications. In contrast to …
bonds are ubiquitous and important for many technological applications. In contrast to …
Melting of determined by machine learning potentials
Melting in the deep rocky portions of planets is important for understanding the thermal
evolution of these bodies and the possible generation of magnetic fields in their underlying …
evolution of these bodies and the possible generation of magnetic fields in their underlying …
Unlocking the mysterious polytypic features within vaterite CaCO3
Abstract Calcium carbonate (CaCO3), the most abundant biogenic mineral on earth, plays a
crucial role in various fields such as hydrosphere, biosphere, and climate regulation. Of the …
crucial role in various fields such as hydrosphere, biosphere, and climate regulation. Of the …
Revisiting the structure, interaction, and dynamical property of ionic liquid from the deep learning force field
Rational understanding of interaction and structure of ionic liquids (ILs) is vital for their
application in supercapacitors. The force field trained by machine learning has aroused …
application in supercapacitors. The force field trained by machine learning has aroused …