| sg | mp_id | cohort | bag_std | clscore | file_id | formula |
|---|---|---|---|---|---|---|
| Fd-3m | mp-149 | experimental | 0.169582 | 0.750327 | d4f444a9-51bc-4b97-8783-d59c2adafd47 | Si |
| Fm-3m | mp-22862 | experimental | 0.194646 | 0.535559 | 3d855ed2-0783-45fb-9f64-610de0cc5859 | NaCl |
| P4_2/mnm | mp-2657 | experimental | 0.224396 | 0.464144 | cbc52cd6-8008-41dc-9108-f12c53cd76d1 | TiO2 |
| R-3c | mp-1143 | experimental | 0.16313 | 0.544173 | 4b2c6963-d581-43c8-9cfb-f9b254b8239c | Al2O3 |
| F-43m | mp-2534 | experimental | 0.169166 | 0.821586 | e75e332d-94f9-490c-a3a1-15f7846eccb5 | GaAs |
| Im-3m | mp-13 | experimental | 0.139117 | 0.63045 | 3bd00536-3758-4013-a831-acc524a19c63 | Fe |
| Fm-3m | mp-1265 | experimental | 0.275694 | 0.361248 | 640deb76-7f19-4bd9-a641-66693d4d8cfa | MgO |
| P6_3/mmc | mp-1018809 | experimental | 0.15577 | 0.321178 | 3c38e0fc-e6d6-4a0b-bedb-429900d8059d | MoS2 |
| Pnma | mp-aaaabcdl | experimental | 0.074786 | 0.097824 | 477a1f48-2421-4b0c-8718-81347496438e | LiFePO4 |
| R-3m | mp-aaaabhik | experimental | 0.167749 | 0.330083 | 0c1ed99b-2a18-44ee-bb90-f9fac6e60dc8 | LiCoO2 |
| I-42d | mp-aaacrddp | high_ehull_theoretical | 0.218113 | 0.430293 | 9449cae5-7b8f-4bfb-a37a-9960584e3bd9 | AsNO4 |
| Immm | mp-aaackjfu | high_ehull_theoretical | 0.014184 | 0.002403 | eda91efe-9e7c-4a89-8726-2bc109e8054b | Ag2HgAu |
| sg | mp_id | cohort | bag_std | clscore | file_id | formula |
|---|---|---|---|---|---|---|
| Fd-3m | mp-149 | experimental | 0.169582 | 0.750327 | d4f444a9-51bc-4b97-8783-d59c2adafd47 | Si |
| Fm-3m | mp-22862 | experimental | 0.194646 | 0.535559 | 3d855ed2-0783-45fb-9f64-610de0cc5859 | NaCl |
| P4_2/mnm | mp-2657 | experimental | 0.224396 | 0.464144 | cbc52cd6-8008-41dc-9108-f12c53cd76d1 | TiO2 |
| R-3c | mp-1143 | experimental | 0.16313 | 0.544173 | 4b2c6963-d581-43c8-9cfb-f9b254b8239c | Al2O3 |
| F-43m | mp-2534 | experimental | 0.169166 | 0.821586 | e75e332d-94f9-490c-a3a1-15f7846eccb5 | GaAs |
| Im-3m | mp-13 | experimental | 0.139117 | 0.63045 | 3bd00536-3758-4013-a831-acc524a19c63 | Fe |
| Fm-3m | mp-1265 | experimental | 0.275694 | 0.361248 | 640deb76-7f19-4bd9-a641-66693d4d8cfa | MgO |
| P6_3/mmc | mp-1018809 | experimental | 0.15577 | 0.321178 | 3c38e0fc-e6d6-4a0b-bedb-429900d8059d | MoS2 |
| Pnma | mp-aaaabcdl | experimental | 0.074786 | 0.097824 | 477a1f48-2421-4b0c-8718-81347496438e | LiFePO4 |
| R-3m | mp-aaaabhik | experimental | 0.167749 | 0.330083 | 0c1ed99b-2a18-44ee-bb90-f9fac6e60dc8 | LiCoO2 |
| I-42d | mp-aaacrddp | high_ehull_theoretical | 0.218113 | 0.430293 | 9449cae5-7b8f-4bfb-a37a-9960584e3bd9 | AsNO4 |
| Immm | mp-aaackjfu | high_ehull_theoretical | 0.014184 | 0.002403 | eda91efe-9e7c-4a89-8726-2bc109e8054b | Ag2HgAu |
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.
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.