QMCPACK is an open-source production level many-body ab initio Quantum Monte Carlo code for computing the electronic structure of atoms, molecules, and solids.

The Nanoporous Materials Genome Center (NMGC) discovers and explores microporous and mesoporous materials, including metal-organic frameworks (MOFs), zeolites, and porous polymer networks (PPNs). These materials find use as separation media and catalysts in many energy-relevant processes and their next generation computational design offers a high-payoff opportunity. Towards that end, the NMGC develops state-of-the-art predictive modeling tools and employs them to increase the pace of materials discovery.

JCESR is a major research partnership that integrates government, academic, and industrial researchers from many disciplines to overcome critical scientific and technical barriers and create new breakthrough energy storage technology.

In 2013, Argonne National Laboratory and AKHAN Semiconductors together developed diamond-based semiconductor technologies that have now been licensed to AKHAN. This public-private partnership resulted in advanced manufacturing capabilities that will result in accelerated deployment of diamond-based materials to the market. Argonne developed a nanocrystalline diamond (NCD) deposition technology that lowers the cost of diamond thin films. AKHAN developed a doping process that can more efficiently transforms diamond into a semi-conductor.

The Joint Center for Artificial Photosynthesis (JCAP) is a DOE Energy Innovation Hub.  One of its focus areas is accelerated discovery of materials that can use sunlight to generate hydrogen from water.  JCAP uses high-throughput experimentation to characterize promising materials, and maintains a publicly available, online database of materials characterized to date.

At the PRISMS Center integration drives everything we do. Our science is integrated with our computational codes and with the results from our experimentalists who identify new phenomena and fill in missing details. Our Materials Commons repository allows groups to collaborate and share data and provide it to the broader technical community. And our computational software is seamlessly integrating the latest multi-length scale scientific software into open source codes.

Harnessing the power of supercomputing and state of the art electronic structure methods, the Materials Project provides open web-based access to computed information on known and predicted materials as well as powerful analysis tools to inspire and design novel materials.

The DOE EERE Fuel Cell Technologies Office maintains a publicly accessible database of the material properties of hydrogen storage materials (adsorbents, chemicals, and reversible hydrides). The database collects information from experimentation and computational models developed both with and without DOE funding, with the intent of accelerating the development of hydrogen storage materials.