Endeavour  晶體粉折射測量軟體

Structure Solution from Powder Diffraction
Endeavour is designed for the solution of crystal structures from powder diffraction data. Its innovative concept implies a combined global optimization of the difference between the calculated and measured diffraction pattern and of the potential energy of the system. Endeavour closes the remaining gap in the process of structure solution from powder diffraction data. The user can watch the crystal structure evolving from a completely random arrangement of atoms to the final model during the solution process.

Enhancements in version 1.4
● Molecules can now be rotated around a reference atom which has been fixed to a certain position.
● The structure solution wizard has been significantly improved concerning the handling of molecules. For example, you can place and fix (and optionally allow rotation of) molecules at certain positions by clicking on the "Place molecule(s)..." button on page 2 of the structure solution wizard (formerly named "Advanced settings...").
● Before the actual structure solution calculation is started, Endeavour now compares the peak positions calculated from the unit cell parameters to the experimental values and displays a warning if a large deviation is found.
● Some internal optimization parameters have been optimized.
● Some bugs have been fixed. Compare "Known Bugs" page.