Example notebooks

Several examples available in the pyobjcryst repository:

3D Crystal structure display

Example of importing a CIF file from a file or the Crystallography Open Database and displaying it in a widget using 3dmol.js.

Solving the cimetidine structure from its powder pattern

In this example, a powder pattern is used to solve the crystal structure of Cimetidine. This covers all the steps: loading the data, indexing the pattern (determining the unit cell), finding the spacegroup, profile fitting, and solving the structure using a global optimisation algorithm.

Solving the PbSO4 structure from its X and N powder patterns

In this example, two powder patterns (X-ray and neutron) are used to solve the crystal structure of PbSO4. This covers all the steps: loading the data, indexing the pattern (determining the unit cell), finding the spacegroup, profile fitting for the two patterns, and solving the structure using a global optimisation algorithm.

Meta-structure solution using multi-processing

This is a more advanced example where 8 different spacegroups are tested in parallel to determine which one is correct. The solutions can then be compared and displayed individually.

Quantitative phase analysis (QPA)

Example of QPA based on the data available from the 1999 Round Robin, in the case where all present crystalline structures are known and there is no preferred orientation.