181 citations · 1.2k across the 31 of their papers we have counts for
31 papers
Reactive calcium carbonate precipitation from an atomic cluster expansion potential and enhanced sampling
Eslam Ibrahim, Yury Lysogorskiy, Ralf Drautz +1
Calcium carbonate formation from aqueous solution is central to biomineralization and to carbon sequestration through mineral carbonation. At near-neutral pH, the process is highly…
Water Phase Diagram from a General-Purpose Atomic Cluster Expansion Potential
Eslam Ibrahim, Yury Lysogorskiy, Ralf Drautz +1
Water's phase diagram remains one of the most intricate and challenging benchmarks in molecular modeling. In this study, we compute the phase diagram of water using an Atomic Clust…
Assessment of First-Principles Methods in Modeling the Melting Properties of Water
Yifan Li, Bingjia Yang, Chunyi Zhang +5
First-principles simulations have played a crucial role in deepening our understanding of the thermodynamic properties of water, and machine learning potentials (MLPs) trained on t…
Training Dataset Matters for Machine Learning Interatomic Potentials: Water Simulation as an Example
Yifan Li, Bingjia Yang, Chunyi Zhang +5
Accurate predictions of machine learning interatomic potentials (MLIPs) rely on training datasets covering relevant thermodynamic conditions and phases. Using water as an example,…
Hybrid ab initio and empirical machine learning models for the potential energy surface
Pablo Peña-Cano, Pablo M. Piaggi
We propose a methodology to generate hybrid machine learning models for the potential energy surface trained simultaneously on data from ab initio electronic structure calculations…
Molecular mechanism of ice nucleation on feldspar
Wanqi Zhou, Pablo M. Piaggi
Understanding how water transforms into ice at complex surfaces is central to a wide range of natural and technological processes, yet molecular simulations of this transformation…