Tadah! Machine‑Learned Interatomic Potentials

We train fast, accurate force fields on quantum‑mechanical data to simulate materials at scale — capturing phase transformations and defect physics that classical models miss, and enabling simulations that DFT cannot reach.

Workflow of building and validating an ML interatomic potential (placeholder) Tadah
Workflow from DFT/AIMD to trained potential using Tadah!
Zr structure
A shockwave causes phase transformations in Zr, bypassing slow-to-form intermediate phases. Equilibrium thermodynamics show it should for the omega phase, but unless the shock is correctly aligned, it forms an amorphous phase and then a beta phase which "should" exist only at higher pressure. This prediction was later verified in experiment
N2 structures
Tadah! is the only MLIP which correctly describes eight different condensed phases of nitrogen at various temperatures and pressure. Molecular dynamics simulation is the only way to find out whether the molecules are rotating, or statically disordered. The potential also let us interpret neutron scattering data with enough precision to map out the so-called "Frenkel Line" between fluids where molecules are completely free to move, and cooler/denser fluids where each molecule is confined by its neighbours.

References

  1. Zong, Ackland and others, Developing an interatomic potential for martensitic phase transformations in zirconium by machine learning, npj Computational Materials (2018)
  2. Zong, Ackland and others hcp → ω phase transition mechanisms in shocked zirconium: A machine learning based atomic simulation study, Acta Materialia (2019)
  3. Kirsz, Ackland and others, Understanding solid nitrogen through molecular dynamics simulations with a machine-learning potential, Physical Review B (2024)
  4. Iwasaki, Kirsz, Pruteanu and Ackland, An Accurate Machine-Learned Potential for Krypton under Extreme Conditions, Journal of Physical Chemistry Letters (2025)
  5. Kirsz, Daramola, Hermann, Zong & Ackland, Tadah! — a Swiss army knife for ML interatomic potentials, Computer Physics Communications (2025)
  6. Kirsz, Tadah! website