Crystal structure prediction based on diffusion model and graph network optimization
Accurately and quickly predicting the crystal structures of unknown materials can significantly accelerate the discovery of new materials. However, stable crystal structures only exist at the global minimum of formation energy, making optimization based on density functional theory calculations or g...
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| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
| Published: |
IOP Publishing
2025-01-01
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| Series: | JPhys Materials |
| Subjects: | |
| Online Access: | https://doi.org/10.1088/2515-7639/adeaed |
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