Table 1 Model evaluation on structural metrics
From: Exploration of crystal chemical space using text-guided generative artificial intelligence
Model type | Textual description style | Text encoder | Validity | Uniqueness | Structure matching | Metastability |
|---|---|---|---|---|---|---|
Composition | “Li1 Mn1 O4” | Baseline BERT | 0.99 | 0.94 | 0.13 | 0.22 |
Crystal CLIP | 0.99 | 0.90 | 0.20 | 0.25 | ||
Formatted text | “Composition: Li Mn O4, crystal system: orthorhombic” | Baseline BERT | 0.99 | 0.97 | 0.09 | 0.21 |
Crystal CLIP | 0.98 | 0.92 | 0.17 | 0.19 | ||
General text | “Crystal structure of LiMnO4 with orthorhombic symmetry” | Baseline BERT | 0.99 | 0.97 | 0.06 | 0.23 |
Crystal CLIP | 0.99 | 0.90 | 0.20 | 0.25 |
