atomsk

Molecular dynamics, PTM, and SOAP analysis of the elastic-to-plastic transition in HCP titanium under uniaxial compression.

HEA/MEA Designer: Windows GUI workflow tool for high-/medium-entropy alloy MD preprocessing, Atomsk model generation, and LAMMPS input preparation.

Molecular dynamics study of thermal transport in monolayer h-AlN: effects of temperature, tensile strain, pores, and B/Ga doping using LAMMPS NEMD.

Molecular dynamics study of tensile deformation and layer-resolved fracture in graphene/MoSe2/graphene heterostructures using LAMMPS.

Molecular dynamics simulations using LAMMPS and OVITO (Beginner)

Molecular dynamics study of thermal transport in monolayer GaS, GaSe and InSe under strain and vacancy defects, including NEMD, VDOS and phonon analysis.

Molecular dynamics study of face-selective Se and Te vacancies and tensile fracture in Janus MoSeTe monolayers using LAMMPS.