ENCCS Work with Compular AB: final report

Compular AB is a Swedish SME, based in Gothenburg, that develops cutting-edge analysis tools for molecular dynamics simulations. Compular’s new and innovative software, CHAMPION, automatically detects, identifies, and analyses the emergent structures and dynamics within materials that give rise to their technologically relevant properties.

The CHAMPION software detects what moves together in atomistic trajectories. The discovered structures are analyzed statistically in a hierarchical and dynamic manner.

As ENCCS, we are parties in the FF4EuroHPC experiment grant awarded to Compular AB with the goal of optimizing the CHAMPION software, ensuring that it is robust and efficient for usage in a Software-as-a-Service framework. The experiment is moving forward according to the initial plans. This is also thanks to an allocation of computer time on the EuroHPC-JU supercomputer Karolina, via the EuroHPC-JU development access program. The work of ENCCS with Compular shows that cutting-edge HPC infrastructure is critical for R&D-based SMEs and startups. For Compular, the FF4EuroHPC and EuroHPC-JU development access programs ensured timely access to world-class computational resources and an accelerated development process for software relevant to, among others, battery design.

Our role, as Swedish node of the European network of national competence centres, has been to advise Compular AB on which EuroHPC-JU programs would be better suited for their product development goals and help them prepare applications that were ultimately successful.