The CPOSS Database of Computed Crystal Structures

Molecular crystal structure prediction (CSP) has radically evolved over the last two decades from a niche research topic to a tool for solid form prediction and derisking. The Control and Prediction of the Organic Solid State (CPOSS) project led by Professor Sarah (Sally) Price has developed CSP over more than two decades of research, generating a large number of deeply researched landscapes, populated by alternative crystal packings for a given chemical system, including structures and systems that have not been observed experimentally. Here we present the CPOSS Database of Computed Crystal Structures, a public collection of CSP landscapes developed within the CPOSS project. This public inventory contains 310 documented searches for 234 molecular systems, comprising 190 single-component and 44 multicomponent systems, with 517,594 archived structure files across 508 energy-model archives. Structures are accompanied by search and computational-method descriptions, tabulated properties, and connections to experimental structures and the original literature where available. The collection’s principal contribution is its depth of candidate packing arrangements for individual systems, together with the provenance needed to interpret successive searches and energy refinements. We describe the construction, coverage, access routes, and limitations of the public release, and discuss its use in physical chemistry, crystal structure prediction, and atomistic model development. The database is released together with an interactive CSP Landscape Navigator under CC0 1.0.