${\it Asparagus}$: A Toolkit for Autonomous, User-Guided Construction of Machine-Learned Potential Energy Surfaces

TL;DR

Asparagus is a comprehensive software toolkit that streamlines the autonomous and user-guided construction of machine-learned potential energy surfaces, integrating data sampling, ab initio interfacing, and model evaluation.

Contribution

It introduces a modular, user-friendly software package that consolidates ML-PES construction steps, enhancing reproducibility and accessibility for scientific applications.

Findings

Demonstrated in molecular dynamics and reactive potential examples.

Integrated with popular computational chemistry and simulation tools.

Facilitates the adoption of ML-PES in diverse scientific fields.

Abstract

With the establishment of machine learning (ML) techniques in the scientific community, the construction of ML potential energy surfaces (ML-PES) has become a standard process in physics and chemistry. So far, improvements in the construction of ML-PES models have been conducted independently, creating an initial hurdle for new users to overcome and complicating the reproducibility of results. Aiming to reduce the bar for the extensive use of ML-PES, we introduce ${\it Asparagus}$, a software package encompassing the different parts into one coherent implementation that allows an autonomous, user-guided construction of ML-PES models. ${\it Asparagus}$ combines capabilities of initial data sampling with interfaces to ${\it ab initio}$ calculation programs, ML model training, as well as model evaluation and its application within other codes such as ASE or CHARMM. The functionalities of the code are illustrated in different examples, including the dynamics of small molecules, the representation of reactive potentials in organometallic compounds, and atom diffusion on periodic surface structures. The modular framework of ${\it Asparagus}$ is designed to allow simple implementations of further ML-related methods and models to provide constant user-friendly access to state-of-the-art ML techniques.