| Autor: |
Riesel EA; Department of Chemistry, Massachusetts Institute of Technology; Cambridge, Massachusetts 02139, United States., Mackey T; Department of Chemistry, Massachusetts Institute of Technology; Cambridge, Massachusetts 02139, United States., Nilforoshan H; Department of Computer Science, Stanford University; Stanford, California 94305, United States., Xu M; Department of Computer Science, Stanford University; Stanford, California 94305, United States., Badding CK; Department of Chemistry, Massachusetts Institute of Technology; Cambridge, Massachusetts 02139, United States., Altman AB; Department of Chemistry, Massachusetts Institute of Technology; Cambridge, Massachusetts 02139, United States., Leskovec J; Department of Computer Science, Stanford University; Stanford, California 94305, United States., Freedman DE; Department of Chemistry, Massachusetts Institute of Technology; Cambridge, Massachusetts 02139, United States. |
| Abstrakt: |
Powder X-ray diffraction (PXRD) is a cornerstone technique in materials characterization. However, complete structure determination from PXRD patterns alone remains time-consuming and is often intractable, especially for novel materials. Current machine learning (ML) approaches to PXRD analysis predict only a subset of the total information that comprises a crystal structure. We developed a pioneering generative ML model designed to solve crystal structures from real-world experimental PXRD data. In addition to strong performance on simulated diffraction patterns, we demonstrate full structure solutions over a large set of experimental diffraction patterns. Benchmarking our model, we predicted the structure for 134 experimental patterns from the RRUFF database and thousands of simulated patterns from the Materials Project on which our model achieves state-of-the-art 42 and 67% match rate, respectively. Further, we applied our model to determine the unreported structures of materials such as NaCu 2 P 2 , Ca 2 MnTeO 6 , ZrGe 6 Ni 6 , LuOF, and HoNdV 2 O 8 from the Powder Diffraction File database. We extended this methodology to new materials created in our lab at high pressure with previously unsolved structures and found the new binary compounds Rh 3 Bi, RuBi 2 , and KBi 3 . We expect that our model will open avenues toward materials discovery under conditions which preclude single crystal growth and toward automated materials discovery pipelines, opening the door to new domains of chemistry. |
