mpinterfaces¶

Description¶

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:

Mathew, K., Singh, A. K., Gabriel, J. J., Choudhary, K., Sinnott, S. B., Davydov, A. V., Tavazza, F., Hennig, R. G., Mathew, K., Montoya, J. H., & others. (2016). MPInterfaces: A Materials Project-based Python tool for high-throughput computational screening of interfacial systems. Computational Materials Science, 122, 183–190. https://doi.org/10.1016/j.commatsci.2016.05.020

Categories¶

math