Sixth blind test of organic crystal-structure prediction methods

Area of Science:

• Crystallography
• Computational Chemistry
• Materials Science

Background:

• The Cambridge Crystallographic Data Centre (CCDC) has organized a series of blind tests over 15 years to track progress in crystal structure prediction for small organic molecules.
• These blind tests serve as a benchmark for evaluating the accuracy and reliability of various computational methods in this field.

Discussion:

• The sixth blind test, scheduled from September 2014 to August 2015, will evaluate a range of predictive techniques.
• Details regarding the specific target molecular systems and an updated procedural framework are provided in this announcement.

Key Insights:

• The blind test format provides an objective assessment of crystal structure prediction capabilities.
• Progress in computational methods for determining molecular structures in the solid state is continuously monitored.

Outlook:

• The CCDC aims to encourage broad participation from diverse computational approaches to rigorously benchmark their performance.
• This initiative is crucial for advancing the field of crystal structure prediction and its applications in chemistry and materials science.