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 | P212121 (19) | 8.159 | 12.174 | 16.120 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.076 | 12.064 | 15.876 | 90.00 | 90.00 | 90.00 | -1089.696 eV | 0.57% | Download CIF |
| MACE-OFF | P212121 (19) | 7.943 | 11.841 | 15.842 | 90.00 | 90.00 | 90.00 | -120589.527 kJ/mol | 1.18% | Download CIF |
| UMA Best | P212121 (19) | 8.084 | 11.994 | 16.074 | 90.00 | 90.00 | 90.00 | -1085.986 eV | 0.44% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.055 | 11.912 | 15.996 | 90.00 | 90.00 | 90.00 | -1089.728 eV | 0.70% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.908 | 11.789 | 15.778 | 90.00 | 90.00 | 90.00 | -120589.539 kJ/mol | 1.39% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.039 | 11.947 | 16.079 | 90.00 | 90.00 | 90.00 | -1085.993 eV | 0.60% | 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.