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) | 15.516 | 3.769 | 17.951 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 15.176 | 3.682 | 17.298 | 90.00 | 90.00 | 90.00 | -684.459 eV | 1.36% | Download CIF |
| MACE-OFF | Pca21 (29) | 15.553 | 3.767 | 17.869 | 90.00 | 90.00 | 90.00 | -90876.809 kJ/mol | 0.12% | Download CIF |
| UMA Best | Pca21 (29) | 15.528 | 3.770 | 17.962 | 90.00 | 90.00 | 90.00 | -682.716 eV | 0.03% | Download CIF |
| GAFF+MACE | Pca21 (29) | 15.119 | 3.666 | 17.698 | 90.00 | 90.00 | 90.00 | -684.208 eV | 1.11% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 15.310 | 3.763 | 17.819 | 90.00 | 90.00 | 90.00 | -90876.820 kJ/mol | 0.37% | Download CIF |
| GAFF+UMA | Pca21 (29) | 15.156 | 3.725 | 17.927 | 90.00 | 90.00 | 90.00 | -682.714 eV | 0.60% | 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.