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 | Pca21 (29) | 24.704 | 6.505 | 8.238 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 25.507 | 6.616 | 7.277 | 90.00 | 90.00 | 90.00 | -852.227 eV | 2.77% | Download CIF |
| MACE-OFF | Pca21 (29) | 24.642 | 6.396 | 7.910 | 90.00 | 90.00 | 90.00 | -89603.831 kJ/mol | 0.99% | Download CIF |
| UMA Best | Pca21 (29) | 24.747 | 6.410 | 8.103 | 90.00 | 90.00 | 90.00 | -848.644 eV | 0.55% | Download CIF |
| GAFF+MACE | Pca21 (29) | 24.525 | 6.037 | 8.526 | 90.00 | 90.00 | 90.00 | -851.985 eV | 1.90% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 23.763 | 6.164 | 8.421 | 90.00 | 90.00 | 90.00 | -89603.980 kJ/mol | 1.88% | Download CIF |
| GAFF+UMA | Pca21 (29) | 24.027 | 6.276 | 8.516 | 90.00 | 90.00 | 90.00 | -848.559 eV | 1.61% | 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.