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) | 9.021 | 11.180 | 13.772 | 104.49 | 106.51 | 102.55 | - | - | Download CIF |
| MACE | P-1 (2) | 8.830 | 11.120 | 13.017 | 102.19 | 105.56 | 106.46 | -780.338 eV | 2.02% | Download CIF |
| MACE-OFF | P-1 (2) | 8.860 | 10.897 | 13.291 | 104.24 | 106.34 | 102.64 | -88295.788 kJ/mol | 1.35% | Download CIF |
| UMA Best | P-1 (2) | 8.941 | 11.071 | 13.601 | 104.22 | 106.35 | 102.77 | -776.815 eV | 0.58% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.146 | 11.572 | 13.113 | 105.50 | 104.61 | 103.47 | -780.594 eV | 3.35% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.435 | 11.099 | 13.076 | 101.94 | 105.46 | 105.07 | -88295.710 kJ/mol | 2.61% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.855 | 11.273 | 13.317 | 101.38 | 105.09 | 106.07 | -776.654 eV | 1.74% | 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.