SciTransfer
MaX · Project

Exascale Computing for Faster and More Accurate Material Discovery and Design

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Imagine trying to predict how a new metal or chemical will behave by running a trillion tiny experiments at once in a virtual lab. This project builds the super-fast software needed to make those virtual experiments happen on the world's most powerful computers. It's like upgrading from a handheld calculator to a supercomputer to design the next generation of batteries or chips.

By the numbers
16
partners
25%
industry ratio
27
total deliverables
The business problem

What needed solving

Designing new materials currently takes too long and costs too much because simulations cannot handle the complexity of quantum materials at a massive scale. This creates a bottleneck in developing sustainable energy and high-tech hardware.

The solution

What was built

A suite of lighthouse applications and exascale-oriented workflows. These tools allow complex material simulations to run across thousands of accelerated computing nodes.

Audience

Who needs this

Quantum materials researchersIndustrial chemical engineersHPC center managersSemiconductor R&D departmentsBattery technology startups
Business applications

Who can put this to work

Semiconductors
enterprise
Target: Chip manufacturer

If you are a chip manufacturer dealing with the need for new heat-resistant materials — this project developed lighthouse applications that simulate quantum materials at an exascale level. This allows you to predict material performance before physical prototyping, reducing R&D waste.

Energy Storage
mid-size
Target: Battery technology developer

If you are a battery technology developer dealing with slow discovery cycles for new electrolytes — this project developed exascale-oriented workflows. These tools automate the simulation of complex material properties to accelerate the discovery of high-efficiency energy materials.

Aerospace
enterprise
Target: Advanced alloy producer

If you are an advanced alloy producer dealing with the extreme cost of testing materials for jet engines — this project developed software that runs on thousands of accelerated nodes. This provides high-fidelity predictions of material resilience and fault tolerance.

Frequently asked

Quick answers

What is the cost or pricing for using these tools?

Based on available project data, the software is disseminated under an open-source model, meaning the codes and workflows are shared with the community.

Can this be scaled to industrial-level production?

Yes, the project specifically targets exascale platforms, turning flagship codes into applications capable of running on thousands of accelerated nodes.

What are the IP and licensing terms?

The project follows an extensive open-source model for its codes, workflows, and data to ensure wide dissemination.

How does this integrate with existing hardware?

The project uses a co-design cycle to ensure software is optimized for heterogeneous architectures at the chip, node, and system levels.

What is the timeline for these results?

The project period runs from 2023-01-01 to 2026-12-31.

Consortium

Who built it

The consortium is heavily weighted toward research and academia, with 8 research organizations and 4 universities. However, there is a significant industrial presence with 4 companies (including 2 SMEs), representing a 25% industry ratio, which ensures that the exascale software development is aligned with actual hardware capabilities and commercial needs.

How to reach the team

Contact the Consiglio Nazionale delle Ricerche (CNR) in Italy.

Next steps

Talk to the team behind this work.

Contact us to find the specific lighthouse code applicable to your material needs.