GPUMDkit: A User-Friendly Toolkit for GPUMD and NEP

TL;DR

GPUMDkit is a user-friendly, comprehensive toolkit that simplifies the workflow for molecular dynamics simulations using GPUMD and NEP, automating complex tasks and making advanced simulation techniques more accessible.

Contribution

It introduces a modular, extensible toolkit that streamlines simulation setup, data processing, and visualization for GPUMD and NEP, reducing the learning curve for new users.

Findings

Automates format conversion, structure sampling, and property calculation.

Enhances productivity by integrating essential functionalities.

Demonstrates practical applications showcasing its capabilities.

Abstract

Machine-learned interatomic potentials have revolutionized molecular dynamics simulations by providing quantum-mechanical accuracy at empirical-potential speeds. The graphics processing unit molecular dynamics (GPUMD) package, featuring the highly efficient neuroevolution potential (NEP) framework, has emerged as a powerful tool in this domain. However, the complexity of force field development, active learning, and trajectory post-processing often requires extensive manual scripting, imposing a steep learning curve on new users. To address this, we present GPUMDkit, a comprehensive and user-friendly toolkit that streamlines the entire simulation workflow for GPUMD and NEP. GPUMDkit integrates a suite of essential functionalities, including format conversion, structure sampling, property calculation, and data visualization, accessible through both interactive and command-line interfaces. Its modular, extensible architecture ensures accessibility for users of all experience levels while allowing seamless integration of new features. By automating complex tasks and enhancing productivity, GPUMDkit substantially lowers the barrier to using GPUMD and NEP programs. This article describes the program architecture and demonstrates its capabilities through practical applications.