Targeting high symmetry in structure predictions by biasing the potential energy surface
Ground-state structures found in nature are, in many cases, of high symmetry. But structure prediction methods typically render only a small fraction of high-symmetry structures. Especially for large crystalline unit cells, there are many low-energy defect structures. For this reason, methods have b...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
| Published: |
American Physical Society
2023-03-01
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| Series: | Physical Review Research |
| Online Access: | http://doi.org/10.1103/PhysRevResearch.5.013189 |