MTP as a promising tool to study diffusion - raw data

Published: 6 December 2018| Version 1 | DOI: 10.17632/4wfyg22srj.1
Ivan Novoselov


This is an example of the input files required to perform a typical MTP parametrization for Molybdenum.


Steps to reproduce

In order to perform the calculation, first you should download an appropriate version of the MTP code from the repository, we employed mlip_public-2544008ec679. Note that the settings file for a newer version of MTP could be slightly different. Then LAMMPS should be compiled with the MTP USER package. Finally, you need to specify appropriate commands in *.sh files and execute


Molecular Dynamics