• License: GPL-3.0-only
• Home: https://github.com/libAtoms/pymatnest
• Development: https://github.com/libAtoms/pymatnest
• Documentation: http://libatoms.github.io/pymatnest/
• 65994 total downloads
• Last upload: 2 months and 21 days ago

Description

The pymatnest package is a software library for carrying out nested sampling calculations. It can be used to explore the energy landscape of different materials (both clusters and bulk materials), calculate thermodynamic variables at arbitrary temperatures, locate phase transitions and calculate the phase diagram. It can be used with LAMMPS, QUIP, and the supplied fortran models, and both with MC and MD.