The atomic simulation environment—a Python library for working with atoms
The atomic simulation environment (ASE) is a software package written in the Python
programming language with the aim of setting up, steering, and analyzing atomistic …
programming language with the aim of setting up, steering, and analyzing atomistic …
Modeling and simulation in tribology across scales: An overview
This review summarizes recent advances in the area of tribology based on the outcome of a
Lorentz Center workshop surveying various physical, chemical and mechanical phenomena …
Lorentz Center workshop surveying various physical, chemical and mechanical phenomena …
Machine learning a general-purpose interatomic potential for silicon
The success of first-principles electronic-structure calculation for predictive modeling in
chemistry, solid-state physics, and materials science is constrained by the limitations on …
chemistry, solid-state physics, and materials science is constrained by the limitations on …
Machine learning based interatomic potential for amorphous carbon
We introduce a Gaussian approximation potential (GAP) for atomistic simulations of liquid
and amorphous elemental carbon. Based on a machine learning representation of the …
and amorphous elemental carbon. Based on a machine learning representation of the …
Diamond machining of silicon: a review of advances in molecular dynamics simulation
Molecular dynamics (MD) simulation has enhanced our understanding about ductile-regime
machining of brittle materials such as silicon and germanium. In particular, MD simulation …
machining of brittle materials such as silicon and germanium. In particular, MD simulation …
Atomic cluster expansion for quantum-accurate large-scale simulations of carbon
We present an atomic cluster expansion (ACE) for carbon that improves over available
classical and machine learning potentials. The ACE is parametrized from an exhaustive set …
classical and machine learning potentials. The ACE is parametrized from an exhaustive set …
Assessment and optimization of the fast inertial relaxation engine (fire) for energy minimization in atomistic simulations and its implementation in lammps
In atomistic simulations, pseudo-dynamical relaxation schemes often exhibit better
performance and accuracy in finding local minima than line-search-based descent …
performance and accuracy in finding local minima than line-search-based descent …
Interatomic potentials: Achievements and challenges
Interatomic potentials approximate the potential energy of atoms as a function of their
coordinates. Their main application is the effective simulation of many-atom systems. Here …
coordinates. Their main application is the effective simulation of many-atom systems. Here …
Review of force fields and intermolecular potentials used in atomistic computational materials research
Molecular simulation is a powerful computational tool for a broad range of applications
including the examination of materials properties and accelerating drug discovery. At the …
including the examination of materials properties and accelerating drug discovery. At the …
Atomic scale mechanisms of friction reduction and wear protection by graphene
We study nanoindentation and scratching of graphene-covered Pt (111) surfaces in
computer simulations and experiments. We find elastic response at low load, plastic …
computer simulations and experiments. We find elastic response at low load, plastic …