The Simulation Environment for Atomistic and Molecular Modeling (SEAMM) is an open-source software package written in Python that provides a graphical interface for setting up, executing, and analyzing molecular and materials simulations. The graphical interface reduces the entry barrier for the use of new simulation tools, facilitating the interoperability of a wide range of simulation tools available to solve complex scientific and engineering problems in computational molecular science. Workflows are represented graphically by user-friendly flowcharts which are shareable and reproducible. When a flowchart is executed within the SEAMM environment, all results, as well as metadata describing the workflow and codes used, are saved in a datastore that can be viewed using a browser-based dashboard, which allows collaborators to view the results and use the flowcharts to extend the results. SEAMM is a powerful productivity and collaboration tool that enables interoperability between simulation codes and ensures reproducibility and transparency in scientific research.
@article{arxiv.2505.01400,
title = {SEAMM: A Simulation Environment for Atomistic and Molecular Modeling},
author = {Paul Saxe and Jessica Nash and Mohammad Mostafanejad and Eliseo Marin-Rimoldi and Hasnain Hafiz and Louis G Hector and T. Daniel Crawford},
journal= {arXiv preprint arXiv:2505.01400},
year = {2025}
}