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) | 5.646 | 9.218 | 26.820 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.562 | 8.980 | 26.759 | 90.00 | 90.00 | 90.00 | -969.338 eV | 0.72% | Download CIF |
| MACE-OFF | P212121 (19) | 5.513 | 9.073 | 26.499 | 90.00 | 90.00 | 90.00 | -102243.043 kJ/mol | 0.85% | Download CIF |
| UMA Best | P212121 (19) | 5.647 | 9.219 | 26.829 | 90.00 | 90.00 | 90.00 | -966.671 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.631 | 8.901 | 27.062 | 90.00 | 90.00 | 90.00 | -969.307 eV | 0.77% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.575 | 8.986 | 26.808 | 90.00 | 90.00 | 90.00 | -102243.005 kJ/mol | 0.64% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.708 | 9.077 | 26.962 | 90.00 | 90.00 | 90.00 | -966.596 eV | 0.53% | 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.