We use computation and AI to understand materials at the atomic level and to design and discover new materials for critical technologies — from energy storage to computing and more.

We strive to achieve the following in our Research:

• Gain physical insights — We strive to understand critical materials that exhibit truly exceptional properties, requiring insights achieved at the atomic level through computation.
• Devise guiding principles — Through predictive computation, we devise principles that can guide the design, selection, and engineering of materials to achieve desired properties.
• Invent novel materials — The predictive power of first-principles computation lets us identify new materials with better performance in an accelerated, inexpensive, and scalable manner — many of them critical to enabling better technologies.
• Generate high-quality data — We produce high-quality computational data that the broader community can use to develop better AI/ML models.
• Advance AI/ML for science — We develop AI/ML methods, benchmarks, and models that advance scientific research more broadly.

Research Areas