Working with powder patterns

Generating powder patterns

Powder patterns can be generated using either:

• The powder pattern generation functionality of the morphologies calculation
• The CCDC Python Api

Comparing powder patterns

• Calculate similarity is a utility on the UCL Chemistry clusters which will generate powder patterns for two crystal structures (but not write them out for you) and give you a powder pattern matching score.
• AutoFIDEL compares all your generated crystal structures with a (usually experimental) two column powder diffraction pattern

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