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 | P212121 (19) | 8.955 | 11.216 | 11.567 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.873 | 11.169 | 11.513 | 90.00 | 90.00 | 90.00 | -807.344 eV | 0.30% | Download CIF |
| MACE-OFF | P212121 (19) | 8.977 | 10.697 | 11.575 | 90.00 | 90.00 | 90.00 | -100775.360 kJ/mol | 0.82% | Download CIF |
| UMA Best | P212121 (19) | 8.982 | 11.226 | 11.597 | 90.00 | 90.00 | 90.00 | -804.772 eV | 0.11% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.959 | 10.781 | 11.507 | 90.00 | 90.00 | 90.00 | -807.282 eV | 0.74% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.971 | 10.533 | 11.611 | 90.00 | 90.00 | 90.00 | -100775.364 kJ/mol | 1.11% | Download CIF |
| GAFF+UMA | P212121 (19) | 9.068 | 10.876 | 11.711 | 90.00 | 90.00 | 90.00 | -804.742 eV | 0.92% | 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.