Our results suggest that, just like a molecule can have several polymorphs, there may be several clathrates of a given molecule, for TTBI, a molecule designed to form porous crystals, this is already known to be true. Because of the commercial incentives, CSP is mostly used on novel pharmaceuticals, where the goal is to identify the thermodynamically stable form for development into a drug product . As demonstrated here, CSP is useful also for other purposes, especially in the search for, and rational design of, functional materials. In particular, unstable or exotic materials that are challenging to study experimentally at ambient conditions on Earth are particularly suitable for computational modelling .