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 | Pnma (62) | 11.867 | 12.222 | 6.429 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pnma (62) | 12.560 | 11.604 | 6.413 | 90.00 | 90.00 | 90.00 | -625.129 eV | 1.86% | Download CIF |
| MACE-OFF | Pnma (62) | 12.027 | 11.663 | 6.442 | 90.00 | 90.00 | 90.00 | -90331.823 kJ/mol | 1.02% | Download CIF |
| UMA Best | Pnma (62) | 11.910 | 12.128 | 6.365 | 90.00 | 90.00 | 90.00 | -626.385 eV | 0.35% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.808 | 11.403 | 11.985 | 90.00 | 90.00 | 90.00 | -624.614 eV | 22.63% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.474 | 11.719 | 11.943 | 90.00 | 90.00 | 90.00 | -90331.773 kJ/mol | 22.56% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.367 | 11.781 | 12.305 | 90.00 | 90.00 | 90.00 | -626.264 eV | 23.56% | 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.