Objectives and success metrics:

3. Have Tadah!MD accepted as an official LAMMPS external code. Success metrics: Tadah!MD available as part of standard LAMMPS distribution and compilation.

During training, forces and energies from trial potentials are calculated using the LAMMPS package, called by Tadah!. Currently, LAMMPS distributions do not have the Tadah! plugin, so the workflow is to compile Tadah! to generate the force-calculation plugin, recompile LAMMPS with the Tadah! plugin, then recompile Tadah! with the bespoke LAMMPS as a plugin to run MD. We will simplify this process by developing Tadah!MD, an independent subset of Tadah! routines that uses an already-trained MLIP to calculate forces and energy from atomic positions. To make Tadah!MD a standalone plugin we will store the optimised MLIP parameters in an external file, which will be an input to LAMMPS. The Tadah!MD plugin can then be distributed as part of LAMMPS, while the parameter files can be distributed through the NIST database. These codes and parameters will also remain available through Tadah!’s github repository.