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 | P21/c (14) | 13.152 | 9.250 | 14.077 | 90.00 | 106.47 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.825 | 9.082 | 13.843 | 90.00 | 108.02 | 90.00 | -1097.869 eV | 1.14% | Download CIF |
| MACE-OFF | P21/c (14) | 12.785 | 9.082 | 13.838 | 90.00 | 107.95 | 90.00 | -130944.962 kJ/mol | 1.19% | Download CIF |
| UMA Best | P21/c (14) | 13.155 | 9.253 | 14.080 | 90.00 | 106.48 | 90.00 | -1089.556 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.715 | 9.110 | 13.925 | 90.00 | 107.10 | 90.00 | -1097.836 eV | 1.05% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.762 | 9.048 | 13.903 | 90.00 | 106.95 | 90.00 | -130944.942 kJ/mol | 1.11% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.977 | 9.249 | 14.079 | 90.00 | 105.86 | 90.00 | -1089.360 eV | 0.28% | 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.