Researchers in computational molecular sciences and its subdomains are usually familiar with a (possibly long) list of software packages that are pertinent to their field of study. Here, we plan to clarify why researchers should consider using SEAMM instead of using a selected list of softwares, each focusing on solving one or multiple specific problems. We believe our open-source software offers a user-friendly and interoperable ecosystem with features that make the research workflows more convenient, efficient and reproducible. SEAMM distinguishes itself from other atomistic simulation software packages because it should not be considered as a competitor to the existing simulation engines. On the contrary, SEAMM offers an interoperable environment that brings all these simulation software packages together in order to improve productivity and remove the need for installing multiple software and managing their dependencies. Above all, SEAMM hides all software-specific complexities such as code syntaxes and input keywords behind a unified and user-friendly graphical user interface (GUI) in order to improve the user experience through exposing the main functionalities of the simulation engines all in the same place. By offering plug-ins and flowcharts, SEAMM removes the need for manual scripting to promote workflow features such as reproducibility, replicability, generalizability and reusability.
The realization of the aforementioned features in SEAMM became possible by focusing on three major aspects of the atomistic simulation software development
SEAMM developers believe the users of the atomistic simulation software packages should be able to spend their time in scientific research and discovery instead of wasting it in learning different program-specific keywords and syntaxes or resolving software-related issues. If you user who has dealt with these issues, we invite you to install our software and give it a try! It is easy and convenient and we have prepared/are preparing many tutorials to help you find your path in this journey. Let us know what you think about SEAMM. We look forward to hearing from you about your experience and feedback.