RevelsMD: Reduced Variance Estimators of the Local Structure in Molecular Dynamics

TL;DR

RevelsMD is an open-source Python library that employs reduced variance estimators to accurately compute local structural properties like particle densities and radial distribution functions from molecular dynamics simulations.

Contribution

It introduces a novel reduced variance sampling method for calculating local structural metrics in molecular dynamics, enhancing accuracy and efficiency.

Findings

Improved accuracy in density and RDF calculations.

Open-source implementation available for the community.

Aligns with current trends in computational chemistry and materials science.

Abstract

RevelsMD is a new open source Python library, which uses reduced variance force sampling based estimators to calculate 3D particle densities and radial distribution functions from molecular dynamics simulations. This short note describes the scientific background of the code, its utility and how it fits within the current zeitgeist in computational chemistry and materials science.