Global atomic structure optimization through machine-learning-enabled barrier circumvention in extra dimensions
Abstract We introduce and discuss a method for global optimization of atomic structures based on the introduction of additional degrees of freedom describing: 1) the chemical identities of the atoms, 2) the degree of existence of the atoms, and 3) their positions in a higher-dimensional space (4-6 d...
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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/s41524-025-01656-9 |
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