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For a quick overview of Simmate's mission and key features, visit our Home page
Dr. Jack Sundberg
Creator & Maintainer
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Developer
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Developer
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Academic R&D Liason
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Academic Education Liason
We are always open to new team members and collaborators! See our Contact page if you are interested.
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Jack Sundberg started Simmate while working towards his PhD in Chemistry at UNC Chapel Hill. This took place in Scott Warren's lab, which focused on exotic materials known as electrides and their potential as fluoride-ion batteries. At the time, only crystalline materials were in scope, abd molecular features didn't come until later. This is why we came up with the name "Simmate", which is short for "Simulated Materials Ecosytem" -- i.e., a suite of tools for computational materials chemistry. "Simulation Mate (i.e., buddy/helper)" became an alternative interpretation over time.
This website was VERY different from what it is today. Even though we didn't have many features at the time, we reserved the simmate.org domain, and the first version of our website was made publicall available. It was a basic (and, admittedly, mostly broken) website because we were new to frontend web development, and our priority was to focus on the backend & research. The public website remainly largely untouched for a couple of years while we worked on adding new features in local development.
Before Simmate itself was published, there was the first study completed using it. It was a high-throughput screening of fluoride-ion conductors, published by Jack and the Warren Lab. It set the groundwork for a lot of core Simmate features: (1) integration to popular databases like the Materials Project, (2) workflow orchestration of thousands of DFT calculations, (3) a central database to analyze results, and (4) lower-level utilies for chemistry data.
Simmate was published as "a framework for materials science" in the Journal of Open-Source Software (JOSS). It was heavily focused on data from the materials science community and automating workflows using VASP (a commerical DFT software). So even though a lot of the key features were present, Simmate was still only useful to a small few. Nevertheless, it remained an incredibly impactful within our own team's research, so development continued over time, even as the primary developer (@jacksund) graduated out the Warren Lab.
Jack Sundberg continued to be the primary maintainer for Simmate and even utilize it in some of his work in industry -- where his research focused on molecular systems, as opposed to the crystalline systems Simmate was originally built for. After a series of reviews and approvals, he was allowed to contribute many features for molecular systems to the open-source Simmate codebase. This also sparked a large reorganization of the framework's core functionality and features. With the scope expanding, Simmate began organizing functionality into "apps" separate from the core framework -- a strategy that led to much more rapid development of features and integrations.
Up to this point, the Simmate website wasn't recieving much attention -- the workflows, database, and toolkit stole the focus. Efforts were made to establish web-building tools, but they weren't super easy to use. But in 2025, we were able to refactor our frontend framework to handle dynamically change pages and partial updates - and do so in a way that was as easy as building a streamlit dashboard. It was at this point we started our website rebuild to be much more user friendly and to truly leverage the backend orchestration of workflows and data.