AiiDAlab: on the route to accelerate science

TL;DR

AiiDAlab is a web-based platform that simplifies complex computational workflows, enabling researchers across disciplines to accelerate scientific discovery while ensuring reproducibility and data management.

Contribution

The paper presents the evolution of AiiDAlab from a materials science tool to a versatile platform supporting multiple scientific disciplines and enhancing user accessibility and data management.

Findings

Adoption in quantum chemistry, atmospheric modeling, and battery research.

Enhanced user onboarding and resource access.

Integration with electronic lab notebooks for FAIR data principles.

Abstract

With the availability of ever-increasing computational capabilities, robust and automated research workflows are essential to enable and facilitate the execution and orchestration of large numbers of interdependent simulations in supercomputer facilities. However, the execution of these workflows still typically requires technical expertise in setting up calculation inputs, interpreting outputs, and handling the complexity of parallel code execution on remote machines. To address these challenges, the AiiDAlab platform was developed, making complex computational workflows accessible through an intuitive user interface that runs in a web browser. Here, we discuss how AiiDAlab has matured over the past few years, shifting its focus from computational materials science to become a powerful platform that accelerates scientific discovery across multiple disciplines. Thanks to its design, AiiDAlab allows scientists to focus on their research rather than on computational details and challenges, while keeping automatically track of the full simulation provenance via the underlying AiiDA engine and thus ensuring reproducibility. In particular, we discuss its adoption into quantum chemistry, atmospheric modeling, battery research, and even experimental data analysis at large-scale facilities, while also being actively used in educational settings. Driven by user feedback, significant effort has been made to simplify user onboarding, streamline access to computational resources, and provide robust mechanisms to work with large datasets. Furthermore, AiiDAlab is being integrated with electronic laboratory notebooks (ELNs), reinforcing adherence to the FAIR principles and supporting researchers in data-centric scientific disciplines in easily generating reproducible Open Research Data (ORD).