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) | 7.668 | 13.139 | 17.666 | 71.58 | 82.68 | 75.61 | - | - | Download CIF |
| MACE | P-1 (2) | 7.050 | 13.159 | 18.232 | 69.07 | 81.35 | 75.87 | -1086.391 eV | 2.28% | Download CIF |
| MACE-OFF | P-1 (2) | 7.298 | 12.821 | 17.343 | 70.82 | 83.67 | 78.12 | -115742.183 kJ/mol | 1.91% | Download CIF |
| UMA Best | P-1 (2) | 7.649 | 13.120 | 17.642 | 71.49 | 82.82 | 75.72 | -1082.852 eV | 0.12% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.083 | 13.142 | 18.182 | 68.87 | 81.23 | 76.52 | -1086.329 eV | 2.23% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.185 | 13.021 | 17.749 | 68.55 | 81.18 | 77.46 | -115742.143 kJ/mol | 1.87% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.407 | 13.136 | 17.875 | 69.60 | 81.74 | 76.24 | -1082.822 eV | 1.10% | 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.