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) | 30.224 | 4.802 | 8.726 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 30.000 | 4.587 | 8.824 | 90.00 | 90.00 | 90.00 | -872.199 eV | 1.06% | Download CIF |
| MACE-OFF | Pca21 (29) | 29.972 | 4.864 | 8.320 | 90.00 | 90.00 | 90.00 | -109488.754 kJ/mol | 1.13% | Download CIF |
| UMA Best | Pca21 (29) | 30.225 | 4.793 | 8.685 | 90.00 | 90.00 | 90.00 | -869.919 eV | 0.11% | Download CIF |
| GAFF+MACE | Pca21 (29) | 30.022 | 4.596 | 8.818 | 90.00 | 90.00 | 90.00 | -872.223 eV | 1.00% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 30.080 | 4.842 | 8.394 | 90.00 | 90.00 | 90.00 | -109488.723 kJ/mol | 0.85% | Download CIF |
| GAFF+UMA | Pca21 (29) | 30.310 | 4.752 | 8.785 | 90.00 | 90.00 | 90.00 | -869.753 eV | 0.33% | 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.