Publication Abstract
Investigating Robustness of Interatomic Potentials with Universal Interface
Jelinek, B., Solanki, K.N., Peters, J. F., & Felicelli, S. D. (2013). Investigating Robustness of Interatomic Potentials with Universal Interface. Journal of Physics: Conference Series. Gatlinburg, TN: Institute of Physics (IOP). DOI:10.1088/1742-6596/402/1/012006.
Abstract
We present a set of Python routines to perform basic tests of
classical atomistic potentials and their example applications. These
routines are implemented using universal Atomic Simulation
Environment (ASE) and LAMMPS molecular dynamics code. ASE is
utilized to create atomic configurations, to write input scripts for
LAMMPS, and to read results from output files. Evaluated properties
are formation energies and volumes of simple point defects
(vacancies, substitutions, and interstitials), formation energies of
basic surfaces, heats of formation of simple binary compounds, and
elastic constants. The flexibility of LAMMPS allows easy switching
between different semi-empirical potentials, while the universality
of ASE allows to compare results with a variety of electronic
structure codes.