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) | 11.580 | 12.218 | 14.965 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 10.423 | 13.376 | 15.280 | 90.00 | 90.00 | 90.00 | -1437.296 eV | 3.60% | Download CIF |
| MACE-OFF | P212121 (19) | 11.262 | 11.749 | 14.705 | 90.00 | 90.00 | 90.00 | -173957.313 kJ/mol | 1.39% | Download CIF |
| UMA Best | P212121 (19) | 11.558 | 12.141 | 14.922 | 90.00 | 90.00 | 90.00 | -1430.985 eV | 0.18% | Download CIF |
| GAFF+MACE | P212121 (19) | 11.271 | 12.537 | 14.760 | 90.00 | 90.00 | 90.00 | -1436.506 eV | 1.11% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 11.523 | 11.603 | 14.602 | 90.00 | 90.00 | 90.00 | -173957.183 kJ/mol | 1.33% | Download CIF |
| GAFF+UMA | P212121 (19) | 11.618 | 11.944 | 14.856 | 90.00 | 90.00 | 90.00 | -1430.875 eV | 0.55% | 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.