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) | 32.657 | 4.786 | 8.760 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 32.449 | 4.645 | 8.745 | 90.00 | 90.00 | 90.00 | -910.113 eV | 0.62% | Download CIF |
| MACE-OFF | Pca21 (29) | 32.304 | 4.870 | 8.266 | 90.00 | 90.00 | 90.00 | -105576.330 kJ/mol | 1.41% | Download CIF |
| UMA Best | Pca21 (29) | 32.704 | 4.788 | 8.761 | 90.00 | 90.00 | 90.00 | -907.620 eV | 0.03% | Download CIF |
| GAFF+MACE | Pca21 (29) | 30.887 | 4.029 | 10.423 | 90.00 | 90.00 | 90.00 | -910.097 eV | 6.71% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 31.211 | 4.785 | 8.511 | 90.00 | 90.00 | 90.00 | -105576.233 kJ/mol | 1.21% | Download CIF |
| GAFF+UMA | Pca21 (29) | 31.456 | 4.710 | 8.981 | 90.00 | 90.00 | 90.00 | -907.311 eV | 1.30% | 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.