Development of DFT-trained machine-learning interatomic potentials for lithium niobate, with applications to large-scale MD simulations in LAMMPS

Contains trained cGANs, data, and MATLAB scripts used in our recent paper

A molecular dynamics tutorial for new researchers in the area of nanomechanics.

Contains MD and DFT models used in our recent publication

Contains MD (LAAMPS) models and the DFT (VASP) model we used in our recent publication Dewapriya & Miller Journal of Applied Physics 131, 025102 (2022).

Contains MD and DFT models of our recent publication Dewapriya and Miller, Computational Materials Science (2022) Vol. 203, 111166.

Required LAMMPS and MATLAB files for several molecular dynamics simulations.

Provides some useful information and the LAMMPS input files to model a polymer-metal interface.

Contains the model used for impact simulations in the article Dewapriya and Miller, Comput. Mater. Sci., Vol. 195, 110504 (2021).

Contains the MD model used in the article Dewapriya and Miller, J. Appl. Mech. 88(10): 101005 (2021).

Contains LAMMPS and VASP models used to compute nonbonded interaction parameters in Dewapriya and Miller, Extreme Mechanics Letters, vol. 44, 101238 (2021).

Contains data and MATLAB scripts to reproduce some results in Dewapriya et al. Carbon, vol. 163, pp. 425-440, (2020).

VASP input files required to conduct DFT calculations of the interface between silicon carbide and polyurethane.

VASP input files required to conduct ab initio MD simulation of a short polyurethane chain.

LAMMPS files to simulate a small polyurethane chain

LAMMPS scripts to simulate uniaxial tensile test of a graphene Sample