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) | 15.067 | 7.091 | 34.996 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 14.475 | 7.267 | 34.918 | 90.00 | 90.00 | 90.00 | -2542.026 eV | 1.11% | Download CIF |
| MACE-OFF | Pca21 (29) | 14.877 | 6.918 | 34.467 | 90.00 | 90.00 | 90.00 | -279225.911 kJ/mol | 0.87% | Download CIF |
| UMA Best | Pca21 (29) | 15.069 | 7.091 | 35.007 | 90.00 | 90.00 | 90.00 | -2527.227 eV | 0.01% | Download CIF |
| GAFF+MACE | Pca21 (29) | 14.523 | 7.203 | 35.010 | 90.00 | 90.00 | 90.00 | -2541.928 eV | 0.87% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 14.956 | 6.833 | 34.582 | 90.00 | 90.00 | 90.00 | -279225.861 kJ/mol | 0.93% | Download CIF |
| GAFF+UMA | Pca21 (29) | 15.177 | 6.904 | 35.510 | 90.00 | 90.00 | 90.00 | -2527.056 eV | 0.81% | 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.