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 | P-1 (2) | 6.245 | 10.097 | 10.873 | 67.23 | 83.45 | 75.03 | - | - | Download CIF |
| MACE | P-1 (2) | 6.457 | 8.749 | 10.944 | 101.85 | 91.28 | 101.50 | -427.494 eV | 9.28% | Download CIF |
| MACE-OFF | P-1 (2) | 6.330 | 9.459 | 10.491 | 70.99 | 85.11 | 74.04 | -45755.278 kJ/mol | 2.46% | Download CIF |
| UMA Best | P-1 (2) | 6.287 | 10.157 | 10.945 | 67.19 | 83.52 | 74.96 | -425.762 eV | 0.34% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.442 | 8.726 | 10.974 | 101.49 | 91.41 | 101.84 | -427.495 eV | 9.33% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.266 | 9.348 | 10.887 | 73.77 | 85.67 | 72.02 | -45755.227 kJ/mol | 2.40% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.375 | 9.693 | 11.243 | 72.09 | 86.43 | 72.37 | -425.727 eV | 2.55% | 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.