• This is a publicly accessible database designed for X-ray diffraction primary phase identification.
• The dataset available to the public is experimental data provided by us as open source.
• The main purpose of this library is to provide a fair comparison platform for XRD powder diffraction phase identification, thereby promoting the advancement of XRD powder diffraction techniques.

Feel free to contribute to our community-driven initiative by uploading your files. Follow the specified format for file uploads: create a folder named after the material, and include crystal CIF files along with corresponding experimental data files. Also, include a source file with each upload, containing the name of the uploader and their affiliated organization. This systematic organization ensures clarity and ease of access for users exploring the database.

Your collaborative efforts in sharing valuable resources will not only enrich the repository but also contribute to the collective scientific development in the field. Thank you for your commitment to fostering an environment of shared knowledge and advancing X-ray diffraction research.

If you upload files, you automatically grant permission for the shared dissemination of all uploaded files, fostering the development of XRD phase identification technology.

We will eliminate the diffraction background for all uploaded files and process them using WPEM to meet the requirements of various algorithms. If necessary, we provide WPEM refinement services for crystal structure determination. For inquiries, please contact Dr. Cao ([email protected]).

SimXRD comprises 4,065,346 simulated powder X-ray diffraction patterns, representing 119,569 distinct crystal structures under 33 simulated conditions that mimic realworld variations. arxiv