Why SEAMM?#
Computational materials science (CMS) and computational molecular science (CMS) are rich, expanding fields with many powerful simulation tools covering a vast range of science and engineering. And that is a problem! While the progress in the field is wonderful, the large number of tools, the wide range of theories that they are based on, and the diversity of the areas of application make it difficult to find and use the best tools for the problems that you are trying to solve. It also leads to a fragmentation in the field. CMS stands for two different fields that focus on different types of systems but use similar methods and tools. While there is some interchange between the communities, there is often also duplication as well as usful tools in the other CMS field which are overlooked.
The goal of SEAMM is to provide an open – and open-source – environment that makes using these simulation tools easier. Having the tools in a single enviroment makes it easier to find the right tools, understand how to use them, and combine them into workflows to address the scientific or engineering problems that you are working on.
SEAMM itself is not a simulation engine. It is an environment that brings many simulation software packages together, dare we say, “seamlessly” to improve productivity. SEAMM has plug-ins for many CMS packages, handles installing them, and manages their dependencies. The plug-ins hide the difficult-to-learn input files and other quirks of the packages behind a unified and user-friendly graphical user interface (GUI). The GUI’s emphasize the similarities between the codes. This improves the user experience, making it easier to test and compare tools, and to choose the best one for the current problem.
You don’t need to program or write scripts to use SEAMM. You create graphical flowcharts to map your work and the tools you need into reproducible workflows – which you and others can use in the future, and which you can modify and extend over time. There are a growing number of published workflows to help you get started, and benefit from others’ expertise and experience.
We SEAMM developers believe that users of CMS software packages should be able to spend their time focussing on scientific research and discovery instead learning different program-specific keywords or resolving software-related issues. We have created SEAMM focusing on three major aspects:
We invite you to install SEAMM and give it a try! It is easy and convenient and we have prepared tutorials to help you find your path in this journey. Let us know what you think about SEAMM! Visit the forum or drop us an email at seamm@molssi.org!