SEAMM: A Simulation Environment for Atomistic and Molecular Modeling
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arXiv
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| Main Authors: | , , , , , , |
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| Format: | Preprint |
| Published: |
2025
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| _version_ | 1866910926381252608 |
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| author | Saxe, Paul Nash, Jessica Mostafanejad, Mohammad Marin-Rimoldi, Eliseo Hafiz, Hasnain Hector Jr., Louis G Crawford, T. Daniel |
| author_facet | Saxe, Paul Nash, Jessica Mostafanejad, Mohammad Marin-Rimoldi, Eliseo Hafiz, Hasnain Hector Jr., Louis G Crawford, T. Daniel |
| contents | 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. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2505_01400 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | SEAMM: A Simulation Environment for Atomistic and Molecular Modeling Saxe, Paul Nash, Jessica Mostafanejad, Mohammad Marin-Rimoldi, Eliseo Hafiz, Hasnain Hector Jr., Louis G Crawford, T. Daniel Chemical Physics Materials Science 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. |
| title | SEAMM: A Simulation Environment for Atomistic and Molecular Modeling |
| topic | Chemical Physics Materials Science |
| url | https://arxiv.org/abs/2505.01400 |