Trained MLIPs
Here you can find interatomic potentials created by our group and gain insight into our current projects.
N2
A machine-learned interatomic potential specifically designed to study the phase diagram of N₂ up to 10 GPa. The model uses pair_style tadah which requires the Tadah!LAMMPS plugin to be installed (Installing LAMMPS Interface). The potential is robust and highly transferable, although its performance above 10 GPa is unknown. At higher pressure, we expect that its predictions will gradually diverge from experimental results. It won’t support high-pressure polymerisation or bond breaking in general due to its rigid nature.
Kr
A two-body interatomic potential that performs exceptionally well given its simplicity. Two versions are provided. The first model (Tadah!Kr1) was fitted to CCSD(T) dimers, while the second model’s energies were corrected using equilateral Kr trimers (Tadah!Kr2). The latter model is recommended.
Both potentials show very good agreement with the experimental data for the equation of state, melting point, and neutron scattering for the fluid. They offer significant improvements over classic LJ potentials at higher pressures.
Potentials are provided in both the native Tadah! format, which uses pair_style tadah, and the LAMMPS tabulated format, used with pair_style table.
We are currently re-optimizing both potentials using HPO and will make them available for the current version of Tadah!.
Tadah!Kr1Tadah!Kr2Tadah!Kr1 tabulatedTadah!Kr2 tabulated
Below are two original potentials designed for an older version of Ta-dah! (pair_style tadah/tadah), which is discontinued but still available online: Ta-dah old version.
An Accurate Machine-Learned Potential for Krypton under Extreme Conditions
Ta
General-purpose and transferable machine learning interatomic potential for tantalum.
Work in progress
H2O
Work in progress
CH4
Work in progress