CrystalMELA: a new crystallographic machine learning platform for crystal system determination. Issue 2 (28th February 2023)

• Record Type: Journal Article
• Authors: Corriero, Nicola; Rizzi, Rosanna; Settembre, Gaetano; Del Buono, Nicoletta; Diacono, Domenico
• Is Part Of: Journal of applied crystallography. Volume 56:Issue 2(2023)
• Page Start: 409
• Page End: 419
• Publication Date: 2023-02-28
• Subjects: X‐ray diffraction -- crystal system determination -- machine learning web platform; Crystallography -- Periodicals; 548.05
• DOI: 10.1107/S1600576723000596
• Languages: English
• ISSNs: 0021-8898

Abstract

Abstract : A new artificial‐intelligence‐based platform, CrystalMELA, that can implement machine‐learning models has been developed. Powder X‐ray diffraction patterns of organic, inorganic and metal–organic compounds and minerals were used to train and test the learning models, and CrystalMELA has been employed for crystal system classification. Abstract : Determination of the crystal system and space group is the first step of crystal structure analysis. Often this turns out to be a bottleneck in the material characterization workflow for polycrystalline compounds, thus requiring manual interventions. This work proposes a new machine‐learning (ML)‐based web platform, CrystalMELA (Crystallography MachinE LeArning), for crystal systems classification. Two different ML models, random forest and convolutional neural network, are available through the platform, as well as the extremely randomized trees algorithm, available from the literature. The ML models learned from simulated powder X‐ray diffraction patterns of more than 280000 published crystal structures from organic, inorganic and metal–organic compounds and minerals which were collected from the POW_COD database. A crystal system classification accuracy of 70%, which improved to more than 90% when considering the Top‐2 classification accuracy, was obtained in tenfold cross‐validation. The validity of the trained models has also been tested against independent experimental data of published compounds. The classification options in the CrystalMELA platform are powerful, easy to use and supported by a user‐friendly graphic interface. They can be extended over time with contributions from the community. The tool is freely available at https://www.ba.ic.cnr.it/softwareic/crystalmela/ following registration.