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) | 12.073 | 9.481 | 30.079 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 11.687 | 9.422 | 29.540 | 90.00 | 90.00 | 90.00 | -2232.228 eV | 0.94% | Download CIF |
| MACE-OFF | Pca21 (29) | 11.793 | 9.129 | 29.264 | 90.00 | 90.00 | 90.00 | -205435.435 kJ/mol | 1.46% | Download CIF |
| UMA Best | Pca21 (29) | 11.857 | 9.414 | 29.964 | 90.00 | 90.00 | 90.00 | -2222.560 eV | 0.48% | Download CIF |
| GAFF+MACE | Pca21 (29) | 11.256 | 9.303 | 29.878 | 90.00 | 90.00 | 90.00 | -2229.773 eV | 1.55% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 11.807 | 9.094 | 29.287 | 90.00 | 90.00 | 90.00 | -205435.185 kJ/mol | 1.49% | Download CIF |
| GAFF+UMA | Pca21 (29) | 11.944 | 9.382 | 29.595 | 90.00 | 90.00 | 90.00 | -2222.201 eV | 0.62% | 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.