Periodic Reporting for period 1 - COMPULAR (Advanced Simulation Software With Patented Method Optimised For Battery Development)
Reporting period: 2024-07-01 to 2025-06-30
The Compular project was launched in July 2024 under the European Commission’s HORIZON-EIC-2023-ACCELERATOR-01 call, in response to the need for more efficient and cost-effective research and development (R&D) processes in the battery industry. As demand for better performing and more sustainable batteries grows, driven by the energy transition, electrification of transport, and climate targets, traditional trial-and-error methods of material development are proving too slow, expensive, and resource-intensive. This project addresses those bottlenecks by providing a simulation-driven alternative to conventional battery R&D.
Led by Compular, a deep-tech company specialising in atomic-scale simulations, the project aims to deliver a next-generation software solution that accelerates the discovery and development of new battery materials. Compular’s platform enables researchers and engineers to simulate and predict the properties of novel chemical formulations digitally—screening hundreds of compositions in just a few clicks before any physical testing is required. By bridging atomistic and continuum scales through advanced multiscale modelling and fully automating complex simulation workflows, the project significantly reduces both the time and cost of traditional lab-based R&D. These innovations enhance the speed, accuracy, and scalability of battery development while minimising material waste and environmental impact.
The project is structured into eight work packages, ranging from multiscale model development and software engineering to market validation and customer engagement. Activities are closely aligned with industrial needs, including pilot tests with battery developers. The final outcome will be a user-friendly software solution deployable both locally and in the cloud, validated by real users and ready for commercial scale-up.
The project's pathway to impact is clear: reduce R&D costs, accelerate time-to-market for advanced batteries, and empower European industry with next-generation simulation tools. These goals directly support EU strategies such as the European Green Deal, by promoting innovation that advances clean energy technologies and strengthens the competitiveness of European industry. In the long term, Compular’s software is expected to contribute to better battery performance, lower production costs, and more sustainable materials development across the battery value chain.
Led by Compular, a deep-tech company specialising in atomic-scale simulations, the project aims to deliver a next-generation software solution that accelerates the discovery and development of new battery materials. Compular’s platform enables researchers and engineers to simulate and predict the properties of novel chemical formulations digitally—screening hundreds of compositions in just a few clicks before any physical testing is required. By bridging atomistic and continuum scales through advanced multiscale modelling and fully automating complex simulation workflows, the project significantly reduces both the time and cost of traditional lab-based R&D. These innovations enhance the speed, accuracy, and scalability of battery development while minimising material waste and environmental impact.
The project is structured into eight work packages, ranging from multiscale model development and software engineering to market validation and customer engagement. Activities are closely aligned with industrial needs, including pilot tests with battery developers. The final outcome will be a user-friendly software solution deployable both locally and in the cloud, validated by real users and ready for commercial scale-up.
The project's pathway to impact is clear: reduce R&D costs, accelerate time-to-market for advanced batteries, and empower European industry with next-generation simulation tools. These goals directly support EU strategies such as the European Green Deal, by promoting innovation that advances clean energy technologies and strengthens the competitiveness of European industry. In the long term, Compular’s software is expected to contribute to better battery performance, lower production costs, and more sustainable materials development across the battery value chain.
During the reporting period, major progress has been made on the scientific and technical development of Compular’s simulation platform, particularly across the core technical work packages: Multiscale Modelling (WP3), Molecular Simulation Optimisation (WP4), and Software Development (WP5). The Multiscale Modelling work package has laid the scientific foundation by developing a framework that bridges atomistic and continuum scales. A partial multiscale model has been completed, allowing property predictions from first principles with minimal empirical input. Liquid simulations were extended to broader chemistries, and force field development is ongoing. Early steps in reaction network modelling have been initiated, and a workflow has been created to interpolate between molecular and continuum methods. Customer validation has begun and is feeding back into the development loop.
In parallel, WP4 focused on improving the performance and automation of molecular dynamics simulations. A fully functional MD workflow and automated MD software have been delivered ahead of schedule, significantly improving simulation throughput. Efforts are now centered on refactoring the CHAMPION engine into a data-oriented architecture to support large-scale simulations more efficiently. This work is complemented by continuous testing and feedback from real users, ensuring the system meets practical needs in battery R&D environments. The improvements in workflow structure and automation lay the groundwork for future high-throughput use and tighter integration with the multiscale framework.
WP5 has translated scientific capabilities into a usable software product. A secure and scalable cloud infrastructure has been deployed, and a demo version of the platform is nearly complete, with controlled access and automated maintenance features. Although work on local software and multiscale integration is still in early phases, the system architecture has been designed with extensibility in mind. Early versions of the platform have been tested with pilot users, and feedback is being collected to guide future development. Together, these efforts form a robust foundation for delivering a next-generation simulation platform that is scientifically rigorous, technically scalable, and ready for real-world application in battery material innovation.
In parallel, WP4 focused on improving the performance and automation of molecular dynamics simulations. A fully functional MD workflow and automated MD software have been delivered ahead of schedule, significantly improving simulation throughput. Efforts are now centered on refactoring the CHAMPION engine into a data-oriented architecture to support large-scale simulations more efficiently. This work is complemented by continuous testing and feedback from real users, ensuring the system meets practical needs in battery R&D environments. The improvements in workflow structure and automation lay the groundwork for future high-throughput use and tighter integration with the multiscale framework.
WP5 has translated scientific capabilities into a usable software product. A secure and scalable cloud infrastructure has been deployed, and a demo version of the platform is nearly complete, with controlled access and automated maintenance features. Although work on local software and multiscale integration is still in early phases, the system architecture has been designed with extensibility in mind. Early versions of the platform have been tested with pilot users, and feedback is being collected to guide future development. Together, these efforts form a robust foundation for delivering a next-generation simulation platform that is scientifically rigorous, technically scalable, and ready for real-world application in battery material innovation.
The main result of the project so far is the product in the form of the automated web application for molecular dynamics simulations of electrolytes, available at https://compularlab.com(opens in new window). This web application currently goes beyond state of the art primarily in the efficiency in which it generates material properties; it does a full characterization of electrolytes with approximately 10 nanoseconds worth of molecular dynamics simulations, which is about one order of magnitude less than other solutions we are aware of.
For further uptake and success, this solution needs to be extended to the multi-scale model implemented within the scope of this project. Main efforts in the project currently aims at such an integration.
For further uptake and success, this solution needs to be extended to the multi-scale model implemented within the scope of this project. Main efforts in the project currently aims at such an integration.