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) | 7.162 | 10.630 | 11.295 | 112.24 | 96.32 | 93.66 | - | - | Download CIF |
| MACE | P-1 (2) | 7.127 | 10.347 | 10.890 | 111.15 | 98.10 | 93.79 | -523.270 eV | 1.40% | Download CIF |
| MACE-OFF | P-1 (2) | 7.077 | 10.200 | 11.118 | 112.69 | 97.07 | 93.27 | -56862.788 kJ/mol | 1.28% | Download CIF |
| UMA Best | P-1 (2) | 7.170 | 10.635 | 11.307 | 112.26 | 96.33 | 93.69 | -522.026 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.877 | 10.418 | 11.209 | 108.94 | 96.89 | 95.53 | -523.193 eV | 1.65% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.037 | 10.313 | 11.215 | 113.67 | 96.52 | 93.94 | -56862.730 kJ/mol | 1.09% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.930 | 10.635 | 11.596 | 110.73 | 96.46 | 94.78 | -521.955 eV | 1.25% | 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.