RAFFLE: active learning accelerated interface structure prediction
Abstract Interfaces between materials are critical to the performance of many devices, yet predicting their structure is computationally demanding due to the vast configuration space. We introduce RAFFLE, a software package for efficiently exploring low-energy interface configurations between arbitr...
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| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Nature Portfolio
2025-08-01
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| Series: | npj Computational Materials |
| Online Access: | https://doi.org/10.1038/s41524-025-01749-5 |
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