Developed exclusively for Oxford Diffraction by the authors of OLEX2 (Durham University, UK), AutoChem provides automated real-time structure solution and refinement during data collection.
AutoChem runs continuously throughout data collection and provides visual feedback as a structure model embedded within the main CrysAlisPro GUI.
AutoChem selects the best method of structure solution, followed by SMTBX-based refinement. For challenging cases where user intervention is required, AutoChem learns from the user and applies this knowledge to future structures.
- Fully automated structure solution, refinement and report generation
- Fully integrated with data collection software
- Developed using >2000 structures
- Majority of routine tested structures completed in under 15 seconds
- Full user interaction and intervention possible at any time
- Intelligent and self learning
- AutoChem is exclusive to Oxford Diffraction
Developed at Durham University in collaboration with CCTBX.