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) | 13.413 | 13.115 | 7.104 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 12.732 | 12.833 | 7.136 | 90.00 | 90.00 | 90.00 | -800.984 eV | 1.28% | Download CIF |
| MACE-OFF | Pca21 (29) | 12.958 | 12.969 | 6.825 | 90.00 | 90.00 | 90.00 | -87203.513 kJ/mol | 1.41% | Download CIF |
| UMA Best | Pca21 (29) | 13.420 | 13.111 | 7.068 | 90.00 | 90.00 | 90.00 | -796.276 eV | 0.10% | Download CIF |
| GAFF+MACE | Pca21 (29) | 12.638 | 12.773 | 7.168 | 90.00 | 90.00 | 90.00 | -801.013 eV | 1.55% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 12.863 | 12.736 | 6.885 | 90.00 | 90.00 | 90.00 | -87203.472 kJ/mol | 1.68% | Download CIF |
| GAFF+UMA | Pca21 (29) | 13.090 | 12.885 | 7.212 | 90.00 | 90.00 | 90.00 | -796.135 eV | 0.95% | 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.