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...
Saved in:
| Main Authors: | , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Nature Portfolio
2025-07-01
|
| Series: | npj Computational Materials |
| Online Access: | https://doi.org/10.1038/s41524-025-01656-9 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|