PIs: Dane Morgan1, Raphael Finkel2, Gerbrand Ceder3, Kristin Persson4 (UW-Wisconsin1, University of Kentucky2, Massachusetts Institute of Technology (MIT)3, Lawrence Berkeley National Laboratory (LBNL)4
The project is developing open source software and online applications to enable high-throughput quantum mechanical calculations on materials properties related to defects and diffusion. These tools have the potential to generate unprecedented materials data and transform materials design in technologies ranging from batteries to computer chips to nuclear reactors. To enable such calculations we are constructing the MAterials Simulation Toolkit (MAST), an open source python library, and the MaterialsHub, a resource of online applications. We are also partners in developing AtomTouch, a a 3D interactive tactile molecular simulation software tool and game for K-12 education.