English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Plus annual

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Plus monthly

Global: Zendy Tools annual

Global: Zendy Tools monthly

Global: Zendy Free Plan

Quantum-mechanically accurate reactive molecular dynamics (MD) at the scaleof billions of atoms has been achieved for the heterogeneous catalytic systemof H$_2$/Pt(111) using the FLARE Bayesian force field. This achievementprovides accelerated time-to-solution from first principles, with Bayesianactive learning enabling efficient and autonomous training of the machinelearning model. The resulting model is then deployed in LAMMPS on GPUs usingthe Kokkos performance portability library. The Bayesian force field providesquantitative uncertainty of predictions on every atomic environment, criticalfor detecting configurations in large reactive simulations that are outside ofthe training set. Scaling benchmarks were performed using real-application MDof the H$_2$/Pt(111) heterogeneous catalysis on the Summit supercomputer, withsimulations reaching 0.5 trillion atoms on 4556 GPU nodes.

Micron-scale heterogeneous catalysis with Bayesian force fields from first principles and active learning