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) | 7.279 | 7.976 | 28.930 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.188 | 7.756 | 28.778 | 90.00 | 90.00 | 90.00 | -1144.915 eV | 0.76% | Download CIF |
| MACE-OFF | P212121 (19) | 7.172 | 7.814 | 28.658 | 90.00 | 90.00 | 90.00 | -122990.487 kJ/mol | 0.74% | Download CIF |
| UMA Best | P212121 (19) | 7.281 | 7.978 | 28.943 | 90.00 | 90.00 | 90.00 | -1138.244 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.223 | 7.761 | 28.624 | 90.00 | 90.00 | 90.00 | -1144.920 eV | 0.75% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.215 | 7.779 | 28.287 | 90.00 | 90.00 | 90.00 | -122990.550 kJ/mol | 0.93% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.354 | 7.961 | 28.745 | 90.00 | 90.00 | 90.00 | -1138.245 eV | 0.31% | 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.