VM-FIRE: Boosting Research Software at Helmholtz

ScienceServe FZJ Recipient: Godehard Sutmann, JSC

Research software frequently encounters challenges related to usability, sustainability, and FAIR compliance, especially within complex computational domains. The project “VirtMat Tools for FAIR and Interdisciplinary Research SoftwarE” (VM-FIRE) aims to further develop the VirtMat Tools software suite— a collection of software tools for the virtual materials design, which was originally created at KIT—to meet the increasing need for accessible, FAIR-compliant computational research environments.

By improving its domain-specific languages and modular middleware, the project will streamline the design, execution, and evaluation of intricate scientific workflows. Planned enhancements include checkpointing, improved metadata handling, and the integration of persistent identifiers to strengthen usability and FAIR data practices. Community-focused activities such as training and collaborative development will support broader adoption. In addition, deployment on Jülich’s HPC infrastructure will showcase the suite’s scalability and interdisciplinary relevance. Ultimately, the project will enhance VirtMat Tools’ long-term sustainability, expand its applicability across diverse HPC architectures, and increase its visibility within the broader research community.

The consortium is composed of experts from KIT and FZJ in scientific software development, who bring domain experience from materials science, physics and quantum chemistry. A link to scientific user communities, who will benefit from the developments, is given by the involvement of the participating Simulation and Data Laboratories (SDL) “Materials Science” from KIT and “Complex Particle Systems” from FZJ.