LSDI Data Infrastructure Building Blocks (DIBBs)

Data Infrastructure Building Blocks (DIBBs) is a part of NSF’s Cyberinfrastructure Framework for 21st Century Science and Engineering (CIF21), focusing on construction of a cyberinfrastructure to provide assistant to theoretical, experimental and simulation-oriented efforts in science and engineering.

We are currently working with our collaborators trying to build a Nuclear magnetic resonance (NMR) data infrastructure containing existing parameters, spectrum and also computational data of inorganic solid state materials so that researchers can access via internet to identify, compare and analyze their own experimental data and even predict the NMR spectrum before the experiment. The interface of the database will be Materials Project, a website dedicated to collection and computation effort of inorganic solid state materials’ properties. Up till now, we have been focusing on Al27 NMR. With the crystal structure data collected, we are trying to get computational spectrum with The Vienna Ab initio Simulation Package (VASP) and compare with experimental data.