Here you can find interatomic potentials created by our group and gain insight into our current projects.
N2
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Machine-learned interatomic potential specifically designed to study the phase diagram of N₂ up to 10 GPa. The model requires the Tadah!LAMMPS plugin to be installed (:ref:`installation_lammps`).
:download:`Tadah!N2 <mlips/tadah.n2>`
`Understanding solid nitrogen through molecular dynamics simulations with a machine-learning potential <https://doi.org/10.1103/PhysRevB.110.184107>`_
Kr
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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`).
Both potentials are provided in two formats: the native Tadah! format, which requires the Tadah!LAMMPS plugin (:ref:`installation_lammps`), and a tabulated potential formatted for LAMMPS pair_style table.