Spot-check of the Jang et al. PU-CGCNN Crystal-Likeness Score on 10 experimentally known Materials Project structures and 10 high energy-above-hull theoretical structures. CIFs fetched via the Ouro Materials Project route; scores from the PU-CGCNN predict route.
| Column | Range | Mean | Filled |
|---|---|---|---|
| cohort | 2 distinct | — | 100% |
| formula | 19 distinct | — | 100% |
| mp_id | 20 distinct | — | 100% |
| sg | 17 distinct | — | 100% |
| ehull_eV | 0–0.987 | 0.4703 | 100% |
| clscore | 0.002403–0.8216 | 0.4374 | 100% |
| bag_std | 0.01418–0.3035 | 0.1913 | 100% |
| n_atoms | 2–28 | 7.6 | 100% |
| file_id | 20 distinct | — | 100% |
| action_id | 20 distinct | — | 100% |