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) | 7.550 | 10.890 | 44.091 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 7.471 | 10.843 | 43.395 | 90.00 | 90.00 | 90.00 | -2376.362 eV | 0.51% | Download CIF |
| MACE-OFF | Pca21 (29) | 7.392 | 10.639 | 43.671 | 90.00 | 90.00 | 90.00 | -269873.549 kJ/mol | 0.89% | Download CIF |
| UMA Best | Pca21 (29) | 7.522 | 10.880 | 44.003 | 90.00 | 90.00 | 90.00 | -2371.245 eV | 0.11% | Download CIF |
| GAFF+MACE | Pca21 (29) | 7.411 | 10.975 | 42.718 | 90.00 | 90.00 | 90.00 | -2375.885 eV | 0.96% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 7.411 | 10.836 | 42.428 | 90.00 | 90.00 | 90.00 | -269873.396 kJ/mol | 1.02% | Download CIF |
| GAFF+UMA | Pca21 (29) | 7.518 | 10.951 | 42.894 | 90.00 | 90.00 | 90.00 | -2371.165 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.