Symmetric Molecular Dynamics

TL;DR

This paper introduces a symmetric molecular dynamics formulation that ensures generated configurations are symmetric, applicable to all 2D and 3D space groups, and used to create an atlas of 2D Lennard-Jones crystals.

Contribution

The paper presents a novel symmetric molecular dynamics method applicable to all space groups, enabling systematic generation of symmetric crystal configurations.

Findings

Successfully implemented for all 2D and 3D space groups.

Created an atlas of 2D Lennard-Jones crystals.

Demonstrated the method's ability to generate symmetric configurations.

Abstract

We derive a formulation of molecular dynamics that generates only symmetric configurations. We implement it for all 2D planar and 3D space groups. An atlas of 2D Lennard-Jones crystals under all planar groups is created with symmetric molecular dynamics.