QuantumBox is an ambitious project that brings together the software tools that are required to perform modern small-molecule crystallographic analyses in an accessible way. Historically, these tools have been difficult for non-experts to install and use – with often obscure and conflicting dependencies.
QuantumBox packages quantum crystallographic tools into a significantly more accessible, extensible, and scalable cloud-based environment, which enables the construction of reproducible complex analytical workflows.
The software is architected and developed by our RSEs in collaboration with chemists from the National Crystallography Service in Southampton and the University of Durham.