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) | 10.980 | 5.475 | 13.293 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 10.068 | 6.352 | 13.393 | 90.00 | 90.00 | 90.00 | -507.026 eV | 4.18% | Download CIF |
| MACE-OFF Best | Pca21 (29) | 10.994 | 5.478 | 13.280 | 90.00 | 90.00 | 90.00 | -98010.698 kJ/mol | 0.05% | Download CIF |
| UMA | Pca21 (29) | 11.184 | 5.574 | 13.521 | 90.00 | 90.00 | 90.00 | -504.005 eV | 0.90% | Download CIF |
| GAFF+MACE | Pca21 (29) | 10.091 | 6.334 | 13.389 | 90.00 | 90.00 | 90.00 | -507.023 eV | 4.09% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 11.203 | 5.429 | 13.124 | 90.00 | 90.00 | 90.00 | -98010.738 kJ/mol | 0.69% | Download CIF |
| GAFF+UMA | Pca21 (29) | 11.255 | 5.503 | 13.723 | 90.00 | 90.00 | 90.00 | -503.994 eV | 1.04% | 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.