The Search Engine of Materials Data: How the Materials Project Advances Research

Newswise — The stone age didn’t end because people ran out of stones. Instead, people found better materials that met their needs. Throughout history, the discovery of new materials has led to breakthrough technological advancements. They have ranged from the discovery of bronze to create better tools and weapons to the discovery of semiconductors used in microelectronics. Historically, scientists and inventors have found new and better materials through a mix of intuition and trial-and-error. It can often take decades to find a useful, new material. The Materials Project aims to accelerate this process.

The Materials Project (MP) is the Google of materials data. It’s a comprehensive, searchable database that contains information about solid-state materials and molecules. It also has information about these materials’ physical properties obtained from electronic structure calculations and experiments. The MP supports the Materials Genome Initiative, which has the goal to accelerate the discovery, design, and development of materials of the future in a fraction of the time and cost than it usually takes. 

Scientists have developed MP’s datasets using high-throughput workflows on DOE’s high-performance supercomputers. These programs use first-principles electronic structure calculations to solve for the properties of crystalline and molecular materials. Scaling materials computations using supercomputers and state-of-the-art artificial intelligence enables researchers to predict many properties before the materials are synthesized in the lab. This allows researchers to conduct targeted experiments to make the most promising compounds.

The curated database contains more than 154,000 known and predicted materials and over 172,000 molecules. It also lists millions of associated properties of those materials such as bonding, oxidation states, chemical environment, and electronic and crystallographic descriptions. But MP isn’t a static resource. It’s continuously updated with comprehensive data. It also focuses on usability, with a user-friendly interactive visual interface. MP is an invaluable resource to over 400,000 registered researchers worldwide and has been cited in over 19,000 publications.

Researchers use MP’s data and tools to identify promising materials with specific properties for next-generation applications. This work has led to the development of innovative technologies and applications. It’s been particularly important for battery technology. A few success stories include ionic conductors for use in solid state batteries and Li-ion battery materials for energy storage. Other successful examples are materials for carbon dioxide (CO₂) capture to minimize greenhouse gases in the atmosphere and ferroelectrics for switches and microelectronic devices. Many of the materials in MP may be essential to developing sustainable and affordable technologies in the future. This will require high quality and curated data that is AI-ready for exploring the vast potential of the materials genome.

MP is providing scientists with the data and tools to discover and develop the materials needed for a sustainable future.