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) | 8.178 | 8.354 | 12.042 | 109.91 | 93.94 | 113.34 | - | - | Download CIF |
| MACE | P-1 (2) | 8.152 | 8.341 | 11.803 | 92.68 | 109.38 | 115.15 | -495.641 eV | 3.60% | Download CIF |
| MACE-OFF | P-1 (2) | 7.847 | 8.220 | 11.313 | 94.85 | 108.82 | 113.37 | -46005.414 kJ/mol | 4.73% | Download CIF |
| UMA Best | P-1 (2) | 8.131 | 8.327 | 11.985 | 94.63 | 109.52 | 113.50 | -492.903 eV | 3.10% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.137 | 8.434 | 11.640 | 91.51 | 109.14 | 115.38 | -495.654 eV | 4.10% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.789 | 8.237 | 11.296 | 94.90 | 108.17 | 113.25 | -46005.413 kJ/mol | 4.77% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.132 | 8.325 | 11.983 | 94.65 | 109.50 | 113.52 | -492.902 eV | 3.10% | 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.