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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.

System Variables

  • HPC_MPINTERFACES_DIR - installation directory
  • HPC_MPINTERFACES_BIN - executable directory
  • HPC_MPINTERFACES_LIB - library directory


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

If you use MPInterfaces for your work, please cite the paper