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) | 26.285 | 6.647 | 7.631 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 26.102 | 6.285 | 8.150 | 90.00 | 90.00 | 90.00 | -905.798 eV | 2.16% | Download CIF |
| MACE-OFF | Pca21 (29) | 25.650 | 6.633 | 7.385 | 90.00 | 90.00 | 90.00 | -89476.142 kJ/mol | 0.97% | Download CIF |
| UMA Best | Pca21 (29) | 26.127 | 6.585 | 7.590 | 90.00 | 90.00 | 90.00 | -901.977 eV | 0.35% | Download CIF |
| GAFF+MACE | Pca21 (29) | 26.213 | 6.291 | 8.127 | 90.00 | 90.00 | 90.00 | -905.788 eV | 2.02% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 25.697 | 6.658 | 7.243 | 90.00 | 90.00 | 90.00 | -89476.176 kJ/mol | 1.25% | Download CIF |
| GAFF+UMA | Pca21 (29) | 26.167 | 6.663 | 7.432 | 90.00 | 90.00 | 90.00 | -901.956 eV | 0.55% | 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.