2025

Automated ab initio calculations have emerged as a powerful tool for computational materials science. Automated workflows offer many benefits over traditional manual approaches, including:

Reproducibility: Automation ensures a consistent calculation procedure for complex properties which often require many computational steps and the linking of multiple software packages.
Scalability: High-throughput computations enable wide-scale computational searches (often across tens of thousands of compounds) and the generation of large datasets that are essential for machine-learning.
Useability: Users benefit from the experience of domain experts with significant previous expertise calculating the properties of interest through well-tested default values and calculation procedures.