MaX · Project

Supercomputer-Powered Materials Simulation Software to Design Better Products Faster

digitalTestedTRL 5Thin data (2/5)

Imagine you could test thousands of new materials on a computer before ever stepping into a lab — that's what MaX built. They created a set of high-performance simulation tools that run on the world's biggest supercomputers to predict how materials behave at the atomic level. Think of it like a flight simulator, but for batteries, coatings, and nanomaterials. Instead of years of trial-and-error in the lab, companies can screen candidate materials digitally and only manufacture the most promising ones.

By the numbers

consortium partners contributing to materials simulation tools

European countries represented in the consortium

total project deliverables produced

working software demonstrations delivered

industrial partners including SMEs in the consortium

The business problem

What needed solving

Companies developing new materials — whether for batteries, electronics, coatings, or chemicals — spend enormous time and money on lab experiments that often lead nowhere. Testing every possible material combination physically is slow, expensive, and limits how many options you can explore. The gap between what supercomputers can theoretically simulate and what industrial R&D teams can practically access remains wide.

The solution

What was built

MaX built a Centre of Excellence for computational materials design, delivering 38 project outputs. Key demonstrations include a socket-interfaced version of the PALENQUE simulation code and proof-of-concept implementations of exascale computing strategies for materials science codes. The project also created shared data workflows, training programs, and an integrated ecosystem connecting multiple simulation tools.

Audience

Who needs this

Battery manufacturers screening new electrode or electrolyte materialsSemiconductor companies designing 2D nanomaterial-based devicesChemical companies developing specialty coatings or advanced polymersAutomotive OEMs exploring lightweight structural materialsHPC service providers looking to offer materials simulation as a service

Business applications

Who can put this to work

Battery & Energy Storage

enterprise

Target: Battery cell manufacturers and energy storage developers

If you are a battery manufacturer spending months testing new electrode materials in the lab — MaX developed simulation codes that can screen candidate materials computationally before you commit to expensive prototyping. Their 38 deliverables include proof-of-concept exascale tools specifically relevant to electric battery design. With 13 partner institutions across 7 countries contributing domain expertise, these tools compress your R&D discovery cycle from months to days.

Semiconductor & Electronics

mid-size

Target: Companies developing advanced coatings, sensors, or 2D material products

If you are an electronics company exploring two-dimensional nanomaterials like graphene for next-generation devices — MaX built simulation engines that model these materials at atomic precision on supercomputers. Their socket-interfaced PALENQUE demonstration shows how different simulation codes can be connected to tackle complex multi-physics problems. This means you can predict device-level performance from atomic-scale models before committing to fabrication.

Chemical & Advanced Materials

enterprise

Target: Chemical companies and materials suppliers developing specialty products

If you are a materials company that relies on costly lab experiments to develop new formulations — MaX created a Centre of Excellence with computational tools, shared workflows, and curated data that accelerate materials discovery. Their consortium of 5 universities and 6 research organizations built an ecosystem where simulation results and methods are preserved and shareable, reducing duplicate R&D effort across your supply chain.

Frequently asked

Quick answers

What would it cost my company to use these simulation tools?

MaX developed open-source community codes, so the software itself is freely available. Your main costs would be access to high-performance computing infrastructure (cloud HPC or national supercomputer allocations) and the expertise to set up and run simulations. Based on available project data, MaX also provided services and training to end-users in industry.

Can these tools handle industrial-scale material design problems?

Yes — the entire purpose of MaX was to scale materials simulation codes to exascale supercomputers, the largest computing systems available. Their proof-of-concept deliverable demonstrated new scaling strategies specifically designed to handle problems too large for conventional computing. The 13-partner consortium validated these tools across multiple material classes.

What is the IP situation — can we use this commercially?

MaX focused on community codes, which are typically open-source and freely available for commercial use. However, specific licensing terms vary by code. The consortium included 2 industrial partners and 2 SMEs, suggesting commercial-friendly licensing was considered. Contact the coordinator for specific licensing details on individual codes.

How mature are these tools — are they ready for production use?

The project delivered 38 deliverables including working demonstrations (socket-interfaced PALENQUE code) and proof-of-concept exascale implementations. These are validated research tools used by the computational materials science community, though they require HPC expertise to deploy. MaX has continued as a Centre of Excellence beyond this initial project period.

Can these tools integrate with our existing R&D software?

MaX specifically built interoperability features — their socket-interfaced PALENQUE demonstration shows how different simulation codes can communicate with each other. The project developed common strategies and shared workflows to create an ecosystem that integrates multiple capabilities, making it feasible to connect MaX tools with existing computational pipelines.

What kind of technical support is available?

MaX was structured as a Centre of Excellence with explicit goals around training and services for industry end-users. The consortium of 13 partners across 7 countries includes major European research institutions. Based on available project data, the project developed a sustainability model to continue providing support beyond the funding period.

Consortium

Who built it

The MaX consortium brings together 13 partners from 7 countries (CH, DE, ES, FR, IT, SE, UK), led by Italy's National Research Council (CNR). The consortium is heavily research-weighted: 6 research organizations and 5 universities form the technical backbone, while only 2 industrial partners (both SMEs) represent the commercial side at 15% industry ratio. This signals a project primarily designed to build scientific infrastructure rather than a commercial product. For a business considering these tools, the strong academic base means deep technical expertise is available, but you should expect to invest in adaptation for your specific industrial use case. The 7-country spread across major European research hubs ensures broad computational materials expertise.

CONSIGLIO NAZIONALE DELLE RICERCHECoordinator · IT
KUNGLIGA TEKNISKA HOEGSKOLANparticipant · SE
FORSCHUNGSZENTRUM JULICH GMBHparticipant · DE
UNITED NATIONS EDUCATIONAL SCIENTIFIC AND CULTURAL ORGANIZATIONparticipant · FR
UNIVERSITA DEGLI STUDI DI UDINEthirdparty · IT
FUNDACIO INSTITUT CATALA DE NANOCIENCIA I NANOTECNOLOGIAparticipant · ES
SCUOLA INTERNAZIONALE SUPERIORE DI STUDI AVANZATI DI TRIESTEparticipant · IT
ECOLE POLYTECHNIQUE FEDERALE DE LAUSANNEparticipant · CH
E 4 COMPUTER ENGINEERING SPAparticipant · IT
EIDGENOESSISCHE TECHNISCHE HOCHSCHULE ZUERICHparticipant · CH
CINECA CONSORZIO INTERUNIVERSITARIOparticipant · IT
BARCELONA SUPERCOMPUTING CENTER CENTRO NACIONAL DE SUPERCOMPUTACIONparticipant · ES

How to reach the team

The coordinator is Consiglio Nazionale delle Ricerche (CNR) in Italy. SciTransfer can facilitate a direct introduction to the project team.

Order a report on this consortium See CONSIGLIO NAZIONALE DELLE RICERCHE profile →

Next steps

Talk to the team behind this work.

Want to explore how MaX simulation tools could accelerate your materials R&D? SciTransfer can connect you directly with the project team and help assess which codes fit your specific application. Contact us for a tailored brief.

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