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) | 8.108 | 12.346 | 13.930 | 79.11 | 78.48 | 73.61 | - | - | Download CIF |
| MACE | P-1 (2) | 7.880 | 12.194 | 14.236 | 94.42 | 103.03 | 107.87 | -854.703 eV | 7.90% | Download CIF |
| MACE-OFF | P-1 (2) | 7.766 | 12.086 | 13.686 | 79.22 | 76.71 | 74.42 | -97764.742 kJ/mol | 1.60% | Download CIF |
| UMA Best | P-1 (2) | 7.977 | 12.306 | 13.905 | 79.06 | 78.00 | 73.78 | -852.675 eV | 0.42% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.893 | 12.144 | 14.187 | 93.34 | 100.95 | 108.30 | -854.460 eV | 7.63% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.782 | 12.067 | 13.710 | 80.70 | 79.32 | 71.85 | -97764.640 kJ/mol | 1.70% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.009 | 12.203 | 13.992 | 79.98 | 79.49 | 71.29 | -852.564 eV | 0.86% | 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.