dftfit
Ab-Initio Molecular Dynamics Potential Development
Ab-Initio Molecular Dynamics Potential Development
To install this package, run one of the following:
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.
Summary
Ab-Initio Molecular Dynamics Potential Development
Last Updated
Sep 19, 2018 at 21:49
License
MIT
Total Downloads
481
Supported Platforms
GitHub Repository
https://gitlab.com/costrouc/dftfitDocumentation
https://dftfit.readthedocs.io/