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) | 7.323 | 14.749 | 15.906 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.024 | 14.480 | 15.495 | 90.00 | 90.00 | 90.00 | -1134.774 eV | 1.41% | Download CIF |
| MACE-OFF | P212121 (19) | 7.213 | 14.647 | 15.660 | 90.00 | 90.00 | 90.00 | -150990.748 kJ/mol | 0.62% | Download CIF |
| UMA Best | P212121 (19) | 7.314 | 14.800 | 15.943 | 90.00 | 90.00 | 90.00 | -1131.308 eV | 0.12% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.303 | 14.403 | 15.522 | 90.00 | 90.00 | 90.00 | -1134.725 eV | 0.84% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.207 | 14.646 | 15.456 | 90.00 | 90.00 | 90.00 | -150990.793 kJ/mol | 0.85% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.413 | 14.741 | 15.870 | 90.00 | 90.00 | 90.00 | -1131.101 eV | 0.25% | 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.