Ab-Initio Molecular Dynamics Potential Development
DFTFIT is a python code that used Ab Initio data from DFT calculations such as VASP, Quantum Espresso, and Siesta to develop molecular dynamic potentials. Our package differs from other similar codes in that we leverage LAMMPS as a calculator enabling a wide variety of potentials. The potentials include custom python functions and a wide variety or three-body interactions including the Tersoff, Stillinger-Weber, Gao-Weber, Vashishta, and COMB Potentials. All of which can be combined to have for example a Buckingham + Coulomb + ZBL potential. We also have an extensive set of multi-objective and single-objective optimizers.
