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) | 7.055 | 8.313 | 13.774 | 88.86 | 89.51 | 73.67 | - | - | Download CIF |
| MACE | P-1 (2) | 7.147 | 8.286 | 13.232 | 88.88 | 87.71 | 72.26 | -520.015 eV | 1.23% | Download CIF |
| MACE-OFF | P-1 (2) | 7.012 | 8.172 | 13.440 | 90.57 | 90.67 | 106.54 | -54196.626 kJ/mol | 4.10% | Download CIF |
| UMA Best | P-1 (2) | 7.062 | 8.319 | 13.785 | 88.85 | 89.52 | 73.66 | -517.577 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.434 | 8.235 | 12.797 | 86.14 | 85.32 | 72.91 | -520.034 eV | 2.94% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.998 | 8.258 | 13.248 | 87.53 | 89.65 | 74.46 | -54196.577 kJ/mol | 1.09% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.007 | 8.351 | 13.833 | 85.43 | 87.34 | 76.56 | -517.537 eV | 1.05% | 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.