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) | 14.603 | 3.667 | 22.949 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 15.473 | 3.679 | 22.061 | 90.00 | 90.00 | 90.00 | -819.130 eV | 1.69% | Download CIF |
| MACE-OFF | Pca21 (29) | 14.386 | 3.413 | 23.956 | 90.00 | 90.00 | 90.00 | -123312.892 kJ/mol | 2.13% | Download CIF |
| UMA Best | Pca21 (29) | 14.586 | 3.699 | 22.956 | 90.00 | 90.00 | 90.00 | -813.192 eV | 0.17% | Download CIF |
| GAFF+MACE | Pca21 (29) | 14.727 | 3.800 | 22.475 | 90.00 | 90.00 | 90.00 | -818.475 eV | 1.09% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 14.002 | 3.416 | 24.032 | 90.00 | 90.00 | 90.00 | -123312.799 kJ/mol | 2.61% | Download CIF |
| GAFF+UMA | Pca21 (29) | 13.563 | 3.829 | 24.126 | 90.00 | 90.00 | 90.00 | -811.889 eV | 2.78% | 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.