Accelerating structure relaxation in chemically disordered materials with a chemistry-driven model
Abstrct Chemically disordered materials are widely utilized, yet establishing structure-property relationship remains challenging due to their vast configurational space. Identifying thermal accessible low energy configurations of these materials through standard ab initio calculations is computatio...
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| Format: | Article |
| Language: | English |
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Nature Portfolio
2025-07-01
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| Series: | npj Computational Materials |
| Online Access: | https://doi.org/10.1038/s41524-025-01694-3 |
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| _version_ | 1849342501379375104 |
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| author | Liying An Huan Ma Jinjia Liu Wenping Guo Xiaodong Wen |
| author_facet | Liying An Huan Ma Jinjia Liu Wenping Guo Xiaodong Wen |
| author_sort | Liying An |
| collection | DOAJ |
| description | Abstrct Chemically disordered materials are widely utilized, yet establishing structure-property relationship remains challenging due to their vast configurational space. Identifying thermal accessible low energy configurations of these materials through standard ab initio calculations is computationally expensive for doping induced structure changes. In this work, we propose a straightforward algorithm to optimize random structures into ground state configurations by matching chemical subgraphs. This algorithm constructs harmonic potential with chemistry-driven parameterization, without relying on iterative training to accelerate the relaxation process. It can completely bypass the need for relaxation with ab initio calculations in rigid systems and reduce computational costs by 30% in flexible systems. Leveraging its exceptional structural relaxation capabilities, we have also developed a generalized workflow for screening low-energy structures in disordered materials, aimed at expediting the screening process and accelerating new material discovery. |
| format | Article |
| id | doaj-art-0f9d6b7634b2482e98b719795ea73f2e |
| institution | Kabale University |
| issn | 2057-3960 |
| language | English |
| publishDate | 2025-07-01 |
| publisher | Nature Portfolio |
| record_format | Article |
| series | npj Computational Materials |
| spelling | doaj-art-0f9d6b7634b2482e98b719795ea73f2e2025-08-20T03:43:22ZengNature Portfolionpj Computational Materials2057-39602025-07-0111111010.1038/s41524-025-01694-3Accelerating structure relaxation in chemically disordered materials with a chemistry-driven modelLiying An0Huan Ma1Jinjia Liu2Wenping Guo3Xiaodong Wen4State Key Laboratory of Coal Conversion, Institute of Coal Chemistry, Chinese Academy of SciencesState Key Laboratory of Coal Conversion, Institute of Coal Chemistry, Chinese Academy of SciencesNational Energy Center for Coal to Liquids, Synfuels China Co. Ltd.National Energy Center for Coal to Liquids, Synfuels China Co. Ltd.State Key Laboratory of Coal Conversion, Institute of Coal Chemistry, Chinese Academy of SciencesAbstrct Chemically disordered materials are widely utilized, yet establishing structure-property relationship remains challenging due to their vast configurational space. Identifying thermal accessible low energy configurations of these materials through standard ab initio calculations is computationally expensive for doping induced structure changes. In this work, we propose a straightforward algorithm to optimize random structures into ground state configurations by matching chemical subgraphs. This algorithm constructs harmonic potential with chemistry-driven parameterization, without relying on iterative training to accelerate the relaxation process. It can completely bypass the need for relaxation with ab initio calculations in rigid systems and reduce computational costs by 30% in flexible systems. Leveraging its exceptional structural relaxation capabilities, we have also developed a generalized workflow for screening low-energy structures in disordered materials, aimed at expediting the screening process and accelerating new material discovery.https://doi.org/10.1038/s41524-025-01694-3 |
| spellingShingle | Liying An Huan Ma Jinjia Liu Wenping Guo Xiaodong Wen Accelerating structure relaxation in chemically disordered materials with a chemistry-driven model npj Computational Materials |
| title | Accelerating structure relaxation in chemically disordered materials with a chemistry-driven model |
| title_full | Accelerating structure relaxation in chemically disordered materials with a chemistry-driven model |
| title_fullStr | Accelerating structure relaxation in chemically disordered materials with a chemistry-driven model |
| title_full_unstemmed | Accelerating structure relaxation in chemically disordered materials with a chemistry-driven model |
| title_short | Accelerating structure relaxation in chemically disordered materials with a chemistry-driven model |
| title_sort | accelerating structure relaxation in chemically disordered materials with a chemistry driven model |
| url | https://doi.org/10.1038/s41524-025-01694-3 |
| work_keys_str_mv | AT liyingan acceleratingstructurerelaxationinchemicallydisorderedmaterialswithachemistrydrivenmodel AT huanma acceleratingstructurerelaxationinchemicallydisorderedmaterialswithachemistrydrivenmodel AT jinjialiu acceleratingstructurerelaxationinchemicallydisorderedmaterialswithachemistrydrivenmodel AT wenpingguo acceleratingstructurerelaxationinchemicallydisorderedmaterialswithachemistrydrivenmodel AT xiaodongwen acceleratingstructurerelaxationinchemicallydisorderedmaterialswithachemistrydrivenmodel |