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) | 6.224 | 7.202 | 24.941 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 5.926 | 7.113 | 24.758 | 90.00 | 90.00 | 90.00 | -729.796 eV | 1.13% | Download CIF |
| MACE-OFF | Pca21 (29) | 5.994 | 6.727 | 24.803 | 90.00 | 90.00 | 90.00 | -78487.170 kJ/mol | 1.81% | Download CIF |
| UMA Best | Pca21 (29) | 6.227 | 7.200 | 24.968 | 90.00 | 90.00 | 90.00 | -728.867 eV | 0.03% | Download CIF |
| GAFF+MACE | Pca21 (29) | 6.041 | 7.142 | 24.095 | 90.00 | 90.00 | 90.00 | -729.571 eV | 1.19% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 6.131 | 6.776 | 24.341 | 90.00 | 90.00 | 90.00 | -78487.105 kJ/mol | 1.64% | Download CIF |
| GAFF+UMA | Pca21 (29) | 6.238 | 7.053 | 24.394 | 90.00 | 90.00 | 90.00 | -728.795 eV | 0.75% | 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.