Over 50 years into their pivotal role in scientific exploration, materials and molecular modeling encounter challenges stemming from diverse code structures, languages, and input styles. The complexity escalates with the rise of machine learning. Addressing this, the open-source community explores solutions, from scripting libraries like ASE and PyIron to database-centric systems like Materials Project, AFlow, and AiiDa. However, there’s a notable absence of effort in developing open-source graphical workflow environments, an area dominated by commercial packages.
In this landscape, SEAMM emerges as a unique open-source graphical environment, situated in the underexplored space of user-friendly workflow development. Unlike programming and database-centric approaches, SEAMM prioritizes ease-of-use, flexibility, productivity, and reproducibility in simulations and ML methods. Supporting various molecular and materials simulation codes, SEAMM incorporates tools for system preparation, analysis, and visualization. SEAMM is completely open, so others can easily add tools. Its workflows, represented as flowcharts, ensure both reproducibility and replicability. Stored as shareable text files, these workflows can be published on Zenodo with a DOI. SEAMM offers an excellent environment for scientists focused on molecules and materials, providing flexibility compared to database-centric approaches, albeit at the expense of some high-throughput capabilities.
