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mpinterfaces

Description

mpinterfaces website

MPinterfaces is a python package that enables high throughput Density Functional Theory(DFT) analysis of arbitrary material interfaces(two dimensional materials, hetero-structure, ligand capped nanoparticles and surfaces in the presence of solvents) using VASP, VASPsol, LAMMPS, materialsproject database as well as their open source tools and a little bit of ase.

Environment Modules

Run module spider mpinterfaces to find out what environment modules are available for this application.

Environment Variables

  • HPC_MPINTERFACES_DIR - installation directory
  • HPC_MPINTERFACES_BIN - executable directory

Citation

If you publish research that uses mpinterfaces you have to cite it as follows:

https://www.sciencedirect.com/science/article/pii/S0927025616302440

Categories

math