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) | 24.331 | 5.805 | 7.290 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 23.999 | 5.806 | 7.248 | 90.00 | 90.00 | 90.00 | -701.208 eV | 0.33% | Download CIF |
| MACE-OFF | Pca21 (29) | 24.215 | 5.651 | 6.970 | 90.00 | 90.00 | 90.00 | -78773.895 kJ/mol | 1.25% | Download CIF |
| UMA Best | Pca21 (29) | 24.266 | 5.804 | 7.291 | 90.00 | 90.00 | 90.00 | -697.733 eV | 0.05% | Download CIF |
| GAFF+MACE | Pca21 (29) | 23.717 | 5.871 | 7.207 | 90.00 | 90.00 | 90.00 | -701.223 eV | 0.80% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 24.015 | 5.503 | 7.197 | 90.00 | 90.00 | 90.00 | -78773.894 kJ/mol | 1.29% | Download CIF |
| GAFF+UMA | Pca21 (29) | 24.046 | 5.635 | 7.470 | 90.00 | 90.00 | 90.00 | -697.715 eV | 1.09% | 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.