Objectives and success metrics:

2. Implement seamless interfacing between CASTEP and Tadah!MLIP. Add a new interface module to Tadah! to read positions, cells, stresses, forces and energies from standard CASTEP output files. Success metrics: Open source interface module and documentation available.

WP2 Interfaces to DFT and LAMMPS codes (Feb-Mar 2024 1 PM) The training data for MLIPs comprises interatomic configurations and associated high quality calculated stresses, energies and forces. Typically, these are obtained from DFT calculations using codes such as CASTEP and VASP. Tadah has its own I/O systems and currently requires user intervention to convert outputs from DFT codes to Tadah! inputs. Functionality to address this so that Tadah! can directly read CASTEP and VASP outputs will be developed here.