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) | 28.158 | 6.584 | 7.395 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 28.209 | 6.595 | 7.459 | 90.00 | 90.00 | 90.00 | -981.196 eV | 0.20% | Download CIF |
| MACE-OFF | Pca21 (29) | 28.548 | 6.417 | 6.956 | 90.00 | 90.00 | 90.00 | -97781.506 kJ/mol | 1.64% | Download CIF |
| UMA Best | Pca21 (29) | 28.169 | 6.586 | 7.397 | 90.00 | 90.00 | 90.00 | -976.280 eV | 0.02% | Download CIF |
| GAFF+MACE | Pca21 (29) | 28.261 | 6.533 | 7.574 | 90.00 | 90.00 | 90.00 | -981.216 eV | 0.59% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 28.514 | 6.433 | 6.960 | 90.00 | 90.00 | 90.00 | -97781.490 kJ/mol | 1.57% | Download CIF |
| GAFF+UMA | Pca21 (29) | 28.511 | 6.527 | 7.236 | 90.00 | 90.00 | 90.00 | -976.246 eV | 0.71% | 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.