Bulk Modulus Conditioning (ML)
MatterGen — Crystal Generation
Fine-tuned to generate crystals matching a target ML-predicted bulk modulus.
Sources
Performance Metrics
| Metric | Value | Description |
|---|---|---|
| Structure Validity | 100% | Inherited from base architecture |
| Target Conditioning | Supported | Accepts bulk modulus target in GPa |
| Experimental Validation | TaCr₂O₆ | Designed for 200 GPa, measured 169 GPa (~15% error) |
Test Set
Materials Project elastic properties subset
Notes
Paper reports 106 S.U.N. structures with >400 GPa bulk modulus from 180 DFT calculations — only 2 training structures had similar values. One candidate (TaCr₂O₆) was experimentally validated.