Grant: Idea to Innovation

The goal is to build a platform for a comprehensive computational chemistry repository that will be used to organize and manage computational chemistry data both nationally and globally, allowing scientists and researchers to interact and share information. This chemical information storage and retrieval system will be referred to as Retrievium. Initially Retrievium will focus on chemical information generated computationally. Continuously increasing computing power, storage space and use of computational chemistry in all areas of research will result in the continuous increase in chemical information. Without the availability of a centralized database and robust search tools provided by Retrievium, much information will be recomputed unnecessarily, wasting very valuable person and compute hours. The robust descriptors used to store information in the database will allow for a wide variety of search queries, ranging from the basic ""find a particular molecular structure"" to very complex queries combining large numbers of different criteria of interest to the researcher. The database will be comprehensive in the sense that it will include different types of chemical information such as molecular structures, energetics, force constants, molecular properties, and experimental data. We are essentially aiming to create the ""Google of chemical information"". Researchers who use Retrievium will come from all areas of molecular science, including drug and materials design, organic synthesis, energy storage and fundamental research.