• Citation: E. Ibrahim, Y. Lysogorskiy, and R. Drautz (2024), "Efficient Parametrization of Transferable Atomic Cluster Expansion for Water", Journal of Chemical Theory and Computation 20(24), 11049–11057. DOI: 10.1021/acs.jctc.4c00802.
    Abstract: We present a highly accurate and transferable parametrization of water using the atomic cluster expansion (ACE). To efficiently sample liquid water, we propose a novel approach that involves sampling static calculations of various ice phases and utilizing the active learning (AL) feature of the ACE-based D-optimality algorithm to select relevant liquid water configurations, bypassing computationally intensive ab initio molecular dynamics simulations. Our results demonstrate that the ACE descriptors enable a potential initially fitted solely on ice structures, which is later upfitted with few configurations of liquid, identified with AL to provide an excellent description of liquid water. The developed potential exhibits remarkable agreement with first-principles reference, accurately capturing various properties of liquid water, including structural characteristics such as pair correlation functions, covalent bonding profiles, and hydrogen bonding profiles, as well as dynamic properties like the vibrational density of states, diffusion coefficient, and thermodynamic properties such as the melting point of the ice Ih. Our research introduces a new and efficient sampling technique for machine learning potentials in water simulations while also presenting a transferable interatomic potential for water that reveals the accuracy of first-principles reference. This advancement not only enhances our understanding of the relationship between ice and liquid water at the atomic level but also opens up new avenues for studying complex aqueous systems.

  • See Computed Properties
    Notes: These files were provided by Sergei Starikov on July 15, 2026. The .yaml file is the fitted potential in the original format, while the .yace file is in the LAMMPS-compatible format. The .asi file can be used with pace/extrapolation to perform additional active learning. The link was pulled from the paper and contains training and testing data.
    File(s): Link(s):
Date Created: October 5, 2010 | Last updated: August 12, 2026