Using convolutional transformer encoders to detect multi-phase PXRD patterns
Using neural networks to estimate lattice parameters directly from PXRD data
Generating synthetic powder X-ray diffraction data for machine learning applications
Pawley refinement in DASH at too high a resolution can result in a covariance matrix with ill conditioning. Using the profile \(\chi^2\), can we still solve the structure?
Solving structures with unknown ring conformations or stereochemistry can be difficult and time consuming. Suitable application of restraints can help.
With CPU-based code, intensity \(\chi^2\) is more efficient, but does this hold for GPU-based code?
A guide to setting up GALLOP on a GPU-equipped virtual machine using Google Compute Engine
An overview of using database-derived atomic volumes to aid PXRD indexing.
Using low-dimensional slices, it’s possible to visualise both the hypersurface and trajectories taken by local-optimisers
A walkthrough for using the GALLOP Python API to solve the crystal structures of small molecules
A walkthrough for using the GALLOP browser interface to solve the crystal structures of small molecules
An introduction to GALLOP, a recently published method for solving the crystal structures of small molecules
