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) | 7.282 | 11.977 | 25.362 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.116 | 11.878 | 24.782 | 90.00 | 90.00 | 90.00 | -1446.607 eV | 0.90% | Download CIF |
| MACE-OFF | Pbca (61) | 6.952 | 11.692 | 24.748 | 90.00 | 90.00 | 90.00 | -173928.415 kJ/mol | 1.55% | Download CIF |
| UMA Best | Pbca (61) | 7.034 | 11.985 | 25.383 | 90.00 | 90.00 | 90.00 | -1441.552 eV | 0.59% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.214 | 11.716 | 24.746 | 90.00 | 90.00 | 90.00 | -1446.568 eV | 0.92% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 6.845 | 11.815 | 25.129 | 90.00 | 90.00 | 90.00 | -173928.171 kJ/mol | 1.38% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.007 | 11.893 | 25.487 | 90.00 | 90.00 | 90.00 | -1441.402 eV | 0.83% | 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.