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 | P212121 (19) | 6.228 | 11.695 | 32.009 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.214 | 11.763 | 30.936 | 90.00 | 90.00 | 90.00 | -1645.296 eV | 0.69% | Download CIF |
| MACE-OFF | P212121 (19) | 6.120 | 11.549 | 31.873 | 90.00 | 90.00 | 90.00 | -162611.000 kJ/mol | 0.57% | Download CIF |
| UMA Best | P212121 (19) | 6.211 | 11.681 | 32.194 | 90.00 | 90.00 | 90.00 | -1639.001 eV | 0.16% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.199 | 11.773 | 30.995 | 90.00 | 90.00 | 90.00 | -1645.284 eV | 0.72% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.108 | 11.537 | 32.198 | 90.00 | 90.00 | 90.00 | -162611.005 kJ/mol | 0.64% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.208 | 11.689 | 32.506 | 90.00 | 90.00 | 90.00 | -1638.930 eV | 0.32% | 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.