Software

Software supported by CCP-NC

  • MagresView, a tool to visualize predicted NMR parameters in an intuitive, graphically accessible way and convert these parameters into input files for the most common NMR simulation programs. Online tutorial
  • MagresPython is a Python library to process and analyze first-principles NMR data - particularly relevant for large volumes of data eg for studies of dynamics or disorder. An online tutorial can be found here
  • Soprano is a Python library to aid in general crystallography tasks, including NMR parameter manipulation, using among other things simple machine learning algorithms. It ships with its own set of tutorials, and the site provides documentation as well
  • CASTEP is a leading code for calculating the properties of materials from first principles. In particular it has a wide range of spectroscopic features that link directly to experiment, such as infra-red and Raman spectroscopies, NMR, and core level spectra. An NMR-focused guide can be found here
  • castepconv, a Python script, included in the regular CASTEP release, designed to automate the process of calculating system convergence with cutoff energy and kpoints against final energy, forces, and stresses.
  • The CASTEP Pseudopotential Library collects all the main pseudopotential libraries for CASTEP, together with their validation data and the strings needed to reproduce them in calculations. The source code for the site is available on Github.
  • Jmol is a free, open source molecule and crystal viewer developed by Robert Hanson. We collaborated to enable it to support the .magres file format and provide NMR related visualisation functionality.
  • crystcif-parse is a JavaScript parser for crystallographic CIF files in the form of an Npm package.
  • the .magres file format is community standard format to store, share and process computed NMR parameters.