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 | Pbca (61) | 10.729 | 13.201 | 11.610 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 10.539 | 10.711 | 13.330 | 90.00 | 90.00 | 90.00 | -1055.288 eV | 5.91% | Download CIF |
| MACE-OFF | Pbca (61) | 10.467 | 13.209 | 11.387 | 90.00 | 90.00 | 90.00 | -195501.687 kJ/mol | 0.74% | Download CIF |
| UMA Best | Pbca (61) | 10.911 | 13.376 | 11.597 | 90.00 | 90.00 | 90.00 | -1047.092 eV | 0.52% | Download CIF |
| GAFF+MACE | Pbca (61) | 9.926 | 13.962 | 10.689 | 90.00 | 90.00 | 90.00 | -1055.117 eV | 3.53% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 10.291 | 13.799 | 11.268 | 90.00 | 90.00 | 90.00 | -195501.281 kJ/mol | 1.93% | Download CIF |
| GAFF+UMA | Pbca (61) | 11.009 | 13.796 | 11.197 | 90.00 | 90.00 | 90.00 | -1046.331 eV | 1.78% | 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.