quippy
libAtoms/QUIP molecular dynamics framework
libAtoms/QUIP molecular dynamics framework
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The QUIP package is a collection of software tools to carry out molecular dynamics simulations. It implements a variety of interatomic potentials and tight binding quantum mechanics, and is also able to call external packages, and serve as plugins to other software such as LAMMPS, CP2K and also the python framework ASE. Various hybrid combinations are also supported in the style of QM/MM, with a particular focus on materials systems such as metals and semiconductors.
Summary
libAtoms/QUIP molecular dynamics framework
Last Updated
Jan 23, 2024 at 19:12
License
GPL-2.0-or-later
Total Downloads
251.1K
Supported Platforms
GitHub Repository
https://github.com/libAtoms/QUIPDocumentation
https://libatoms.github.io