SEAMM: A Simulation Environment for Atomistic and Molecular Modeling.

ABSTRACT: 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 da

SUBMITTER: Saxe P 

PROVIDER: S-EPMC12319917 | biostudies-literature | 2025 Jul

REPOSITORIES: biostudies-literature