Logo RUB
  • Institute
    • ICAMS
      • Mission
      • Structure
      • Members
      • Fellows
    • Departments & Research Groups
      • Atomistic Modelling and Simulation
      • Scale-Bridging Thermodynamic and Kinetic Simulation
      • Micromechanical and Macroscopic Modelling
      • Artificial Intelligence for Integrated Material Science
      • Computational Design of Functional Interfaces
      • Scale-Bridging Simulation of Functional Composites
      • Materials Informatics and Data Science
      • High-Performance Computing in Materials Science
    • Central Services
      • Coordination Office
      • IT
  • Research
    • Overview
    • Publications
    • Software and Data
    • Collaborative research
    • Research networks
    • Young enterprises
  • Teaching
    • Overview
    • Materialwissenschaft B.Sc.
    • Materials Science and Simulation M.Sc.
    • ICAMS Graduate School
    • Student Projects
  • News & Events
    • Overview
    • News
    • Seminars and Workshops
    • Conferences
  • Services
    • Overview
    • Contact
    • Open positions
    • Travel information
 
ICAMS
ICAMS
MENÜ
  • RUB-STARTSEITE
  • Institute
    • ICAMS
    • Departments & Research Groups
    • Central Services
  • Research
    • Overview
    • Publications
    • Software and Data
    • Collaborative research
    • Research networks
    • Young enterprises
  • Teaching
    • Overview
    • Materialwissenschaft B.Sc.
    • Materials Science and Simulation M.Sc.
    • ICAMS Graduate School
    • Student Projects
  • News & Events
    • Overview
    • News
    • Seminars and Workshops
    • Conferences
  • Services
    • Overview
    • Contact
    • Open positions
    • Travel information

Just another WordPress site - Ruhr-Universität Bochum

Efficient parametrization of transferable atomic cluster expansion for water

E. Ibrahim, Y. Lysogorskiy, R. Drautz

Journal of Chemical Theory and Computation, 20, 11049−11057, (2024)

DOI: 10.1021/acs.jctc.4c00802

Download: BibTEX

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.

back
{"type":"article", "name":"e.ibrahim202410", "author":"E. Ibrahim and Y. Lysogorskiy and R. Drautz", "title":"Efficient parametrization of transferable atomic cluster expansion for water", "journal":"Journal of Chemical Theory and Computation", "volume":"20", "OPTnumber":"24", "OPTmonth":"10", "year":"2024", "OPTpages":"11049−11057", "OPTnote":"", "OPTkey":"", "DOI":"10.1021/acs.jctc.4c00802"}
Logo RUB
  • Open positions
  • Travel information
  • Imprint
  • Privacy Policy
  • Sitemap
Ruhr-Universität Bochum
Universitätsstraße 150
44801 Bochum

  • Open positions
  • Travel information
  • Imprint
  • Privacy Policy
  • Sitemap
Seitenanfang Kontrast N