DOE OSTI · code-181835
OPEN ALPHADIFFRACT
Abstract
Open-source release of the AlphaDiffract data generation and training system. Includes only the public Materials Project dataset retrievers.AlphaDiffract is a deep learning framework that achieves state-of-the-art performance in predicting the crystal system, space group, and lattice parameters directly from PXRD patterns. AlphaDiffract utilizes a 1D adaptation of the ConvNeXt architecture, a modern convolutional neural network that integrates key design principles from transformers, coupledwith dedicated prediction heads for each crystallographic property.
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Prince, Michael [Argonne National Laboratory (ANL), Argonne, IL (United States). Advanced Photon Source (APS)], Andrejevic, Nina [Argonne National Laboratory (ANL), Argonne, IL (United States). Advanced Photon Source (APS)], Cherukara, MatthewJoseph [Argonne National Laboratory (ANL), Argonne, IL (United States). Advanced Photon Source (APS)], Du, Ming [Argonne National Laboratory (ANL), Argonne, IL (United States). Advanced Photon Source (APS)], Luo, Aileen [Argonne National Laboratory (ANL), Argonne, IL (United States). Advanced Photon Source (APS)], Sharma, Hemant [Argonne National Laboratory (ANL), Argonne, IL (United States). Advanced Photon Source (APS)], Toby, BrianH [Argonne National Laboratory (ANL), Argonne, IL (United States). Advanced Photon Source (APS)], Yin, Xiangyu [Argonne National Laboratory (ANL), Argonne, IL (United States). Advanced Photon Source (APS)], Tripathi, Pawan [Argonne National Laboratory (ANL), Argonne, IL (United States). Advanced Photon Source (APS)]. 2026-05-19. OPEN ALPHADIFFRACT. https://doi.org/10.11578/dc.20260529.1
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