Molecular Simulations from First Principles e.V.

Molecular Simulations from First Principles e.V. (commonly abbreviated MS1P) is a German nonprofit association dedicated to promoting education and basic research in computational materials science and engineering, including biophysical research. Its stated areas of expertise are electronic structure theory and numerical simulations of molecules and solids. The association is associated with the Fritz Haber Institute, a leading German research institution in physical chemistry and materials science. MS1P carries out its mission through three main activities. First, it organizes community events: scientific workshops, meetings, seminars, and conferences that present and discuss the latest research results and scientific trends in materials science and related subjects. It also runs summer and winter workshops aimed at undergraduate and graduate students as well as early-career postdocs, covering computational materials science and engineering. Second, it develops and licenses FHI-aims, an academic community code package for electronic-structure-based simulations of the physical and chemical properties of molecules and solids. Third, it supports scholarships and special awards for scientific excellence, with the caveat that MS1P does not pay overhead and administrative costs associated with any research awards it funds. The organization operates as a registered association (eingetragener Verein, e.V.) under German law, which is a common legal form for nonprofit scientific societies. Its primary audience is the academic research community in computational materials science, and its activities are international in scope, serving scientists and research institutions. The FHI-aims code is widely used in the electronic structure community, and MS1P's licensing and development role makes it a key infrastructure provider for that field. Because MS1P is a nonprofit association rather than a commercial software vendor, its "products" are best understood as the FHI-aims code package, community events, and scholarship support. It does not appear to pursue commercial profit, and its licensing of FHI-aims is described as serving the academic community. The association's website is the primary source of information about its activities, and its page was last modified in November 2025.

Molecular Simulations from First Principles e.V. (MS1P) is a German nonprofit association associated with the Fritz Haber Institute. It was established to promote education and basic research in computational materials science and engineering, including biophysical research, with a focus on electronic structure theory and numerical simulations of molecules and solids. The association is organized under German law as an eingetragener Verein (registered association), a common legal form for scientific societies. MS1P's history is closely tied to the development of the FHI-aims code, an academic community software package for electronic-structure-based simulations. The code originated in the research environment of the Fritz Haber Institute, and MS1P's role is to develop and license it for the academic community. This arrangement allows the code to be maintained and distributed as a community resource rather than as a purely commercial product. Over time, MS1P has expanded its activities to include the organization of scientific workshops, meetings, seminars, and conferences, as well as summer and winter workshops for students and early-career researchers. It also supports scholarships and special awards for scientific excellence. The association's website was last modified in November 2025, indicating ongoing activity. Specific founding dates, leadership names, and detailed historical milestones are not provided in the available evidence.

Nonprofit academic community organization providing electronic structure software and scientific events for computational materials science.

• FHI-aims

  An academic community code package for electronic structure based simulations of physical and chemical properties for molecules and solids.

1. 1MS1P e.V. homepagems1p.org
2. 2MS1P e.V. About Usms1p.org
3. 3Wikidata entry for Molecular Simulations from First Principles e.V.wikidata.org