PSDI Case Study 2: Exploring CSD-Theory as a tool for assisting materials discovery

Report from Case Study 2 of the Physical Sciences Data Infrastructure (PSDI) pilot phase. This case study focused on the exploration and testing of the CCDC’s “CSD-Theory” software as a solution for storing, sharing, and analysing the results of computational crystal structure prediction on porous organic materials.  In particular, it investigated the CSD-Theory package’s ease-of-use, available tools, and extendability for the purposes of sharing computational results straightforwardly with experimental colleagues, and for expediting typical analytical calculations on a published example dataset.