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) | 8.269 | 6.112 | 13.278 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 8.664 | 6.135 | 13.070 | 90.00 | 90.00 | 90.00 | -434.292 eV | 1.12% | Download CIF |
| MACE-OFF | Pca21 (29) | 7.925 | 5.814 | 13.452 | 90.00 | 90.00 | 90.00 | -83410.539 kJ/mol | 1.73% | Download CIF |
| UMA Best | Pca21 (29) | 8.468 | 6.203 | 13.344 | 90.00 | 90.00 | 90.00 | -432.840 eV | 0.73% | Download CIF |
| GAFF+MACE | Pca21 (29) | 10.071 | 5.036 | 14.230 | 90.00 | 90.00 | 90.00 | -432.755 eV | 7.76% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 12.491 | 3.370 | 13.920 | 90.00 | 90.00 | 90.00 | -83409.940 kJ/mol | 16.79% | Download CIF |
| GAFF+UMA | Pca21 (29) | 12.820 | 3.609 | 14.576 | 90.00 | 90.00 | 90.00 | -431.768 eV | 17.63% | 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.