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dftfit

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Ab-Initio Molecular Dynamics Potential Development

Installation

To install this package, run one of the following:

Conda
$conda install costrouc::dftfit

Usage Tracking

v0.5.0
v0.4.22
v0.4.21
v0.4.20
v0.4.19
5 / 8 versions selected
Downloads (Last 6 months): 0

Description

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.

About

Summary

Ab-Initio Molecular Dynamics Potential Development

Last Updated

Sep 19, 2018 at 21:49

License

MIT

Total Downloads

481

Supported Platforms

noarch