relentless: Transparent, reproducible molecular dynamics simulations for optimization

TL;DR

relentless is an open-source Python tool that streamlines the optimization of molecular dynamics simulations for materials design, emphasizing transparency, reproducibility, and gradient-based methods.

Contribution

It introduces a high-level, extensible interface for setting up, running, and analyzing simulations, specifically demonstrating its use in designing particle interactions for targeted structures.

Findings

Successfully designed pairwise interactions for targeted structures

Enhanced transparency and reproducibility in molecular dynamics workflows

Streamlined workflow for computational materials design

Abstract

relentless is an open-source Python package that enables the optimization of objective functions computed using molecular dynamics simulations. It has a high-level, extensible interface for model parametrization; setting up, running, and analyzing simulations natively in established software packages; and gradient-based optimization. We describe the design and implementation of relentless in the context of relative entropy minimization, and we demonstrate its abilities to design pairwise interactions between particles that form targeted structures. relentless aims to streamline the development of computational materials design methodologies and promote the transparency and reproducibility of complex workflows integrating molecular dynamics simulations.