CCPNC Magres Database

Computer generated image of red, blue and purple colours overlaid with hexagonal chains and data for chemical elements

The CCPNC Magres Database is an open-access materials database dedicated to storing computational nuclear magnetic resonance spectroscopy (NMR) parameters calculated using Density Functional Theory codes such as CASTEP and Quantum Espresso The database stores data for both organic and inorganic materials in magres file format, which was created within the solid-state NMR community.

The CCPNC Magres Database offers:

A platform for NMR researchers to store calculations in magres format.
Open access and distribution of datasets facilitated though Creative Commons (CC-By v4.0), Open Data Commons (ODC-By v1.0), and Public Domain Dedication and License (PDDL v1.0).
Published and unpublished datasets are available with all records appropriately marked to reflect the status.
Authenticated access for depositing and updating records, mediated through ORCID which also serves to link to the authors’ public research profile and their publications.
Findability of materials data by publication identifier (doi) if applicable, computed NMR parameters, chemical name, form, unit cell and molecular formulae, internal and external database references (external – mainly COD, CSD, ICSD), and/or data distribution license.
More advanced search features such as BOOLEAN query generator and sub-structure/functional group-based searching are in development.
Detailed metadata information is available with the entries for easier reproducibility of results.
Updated via GitHub source manually.
Magres file data support added in DFT codes CASTEP, Quantum Espresso.
Magres file parsing capability added in major python library ase.
Magres file compatibility added in MagresView2.0, the 3D crystal structure visualiser from CCPNC.
Magres parsing capability currently being added to NOMAD database (run by FAIRmat, under NFDI) which will simplify interoperability of CCPNC database with other DFT centric materials databases.

Further information on using CASTEP for NMR calculations.

Further information on Magres file format guidelines.

The CCPNC Magres database is located within the Rutherford Appleton Laboratory.

Related Programmes, Projects or Facilities

CCP - NC (Collaborative Computational Project for NMR Crystallography)

Crystallography (CCP-NC) supports a multidisciplinary community of NMR spectroscopists, crystallographers, materials modellers, and application scientists by developing and integrating software across the area of NMR crystallography. For more information, please visit their website here.