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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| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
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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