Collaborative Computational Project for NMR Crystallography
CCP5 is the Collaborative Computational Project for computer simulation of condensed phases. Funded predominantly by the Engineering and Physical Sciences Research Council (EPSRC), CCP5 was founded more than 40 years ago to promote the involvement of UK scientists in collaborative research. It supports a multidisciplinary community of NMR spectroscopists, crystallographers, materials modellers, and application scientists by developing and integrating software across the area of NMR crystallography. This is an emerging field, recently recognised by the International Union of Crystallography, defined as the combined use of experimental NMR and computation to provide new insight, with atomic resolution, into structure, disorder, and dynamics in the solid state.
CCP-NC and PSDI
In the last 5 years active research in the field of machine learning interatomic potentials, MLIP, has produced a breakthrough that highlights them as the next paradigm change in atomistic molecular simulations. All these advances need expensive calculations to be produced and used for training machine learning models. In addition, the models resulting from these models are non-trivial in terms of storage and distribution compared with previous generation interatomic potentials which tended to be analytical.
PSDI are collaborating to design and deploy the hardware infrastructure to host both training data for ML and act as a distribution centre within PSDI. A mechanism of curation of data was put in place in collaboration with our ML community collaborators from CCP5, MCC and Professor Gábor Csániy from University of Cambridge offering the initial scientific challenge and acting as a pilot tester of the infrastructure.