HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | P-1 (2) | 7.463 | 7.747 | 15.435 | 94.52 | 97.04 | 117.68 | - | - | Download CIF |
| MACE | P-1 (2) | 7.318 | 7.703 | 15.152 | 96.48 | 94.53 | 116.93 | -532.829 eV | 1.21% | Download CIF |
| MACE-OFF | P-1 (2) | 7.393 | 7.627 | 15.265 | 95.20 | 97.01 | 117.33 | -72397.954 kJ/mol | 0.70% | Download CIF |
| UMA Best | P-1 (2) | 7.469 | 7.751 | 15.442 | 94.54 | 97.01 | 117.71 | -529.875 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.208 | 7.984 | 13.981 | 90.56 | 100.07 | 108.35 | -532.742 eV | 4.16% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.391 | 7.748 | 14.138 | 90.53 | 100.43 | 108.92 | -72397.864 kJ/mol | 3.06% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.471 | 8.093 | 14.347 | 91.43 | 99.05 | 106.50 | -529.664 eV | 3.44% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.