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) | 18.282 | 3.779 | 9.804 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 18.084 | 3.847 | 9.420 | 90.00 | 90.00 | 90.00 | -469.827 eV | 1.13% | Download CIF |
| MACE-OFF | Pca21 (29) | 17.742 | 3.877 | 9.447 | 90.00 | 90.00 | 90.00 | -59631.877 kJ/mol | 1.53% | Download CIF |
| UMA Best | Pca21 (29) | 18.236 | 3.783 | 9.763 | 90.00 | 90.00 | 90.00 | -467.388 eV | 0.13% | Download CIF |
| GAFF+MACE | Pca21 (29) | 17.629 | 3.927 | 9.400 | 90.00 | 90.00 | 90.00 | -469.792 eV | 1.93% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 17.351 | 3.912 | 9.489 | 90.00 | 90.00 | 90.00 | -59631.865 kJ/mol | 1.97% | Download CIF |
| GAFF+UMA | Pca21 (29) | 17.470 | 3.942 | 9.761 | 90.00 | 90.00 | 90.00 | -467.358 eV | 1.53% | 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.