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) | 6.568 | 10.817 | 11.258 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.534 | 10.305 | 12.854 | 90.00 | 90.00 | 90.00 | -503.378 eV | 3.24% | Download CIF |
| MACE-OFF Best | P212121 (19) | 6.521 | 10.730 | 11.189 | 90.00 | 90.00 | 90.00 | -95304.559 kJ/mol | 0.35% | Download CIF |
| UMA | P212121 (19) | 6.703 | 10.948 | 11.423 | 90.00 | 90.00 | 90.00 | -501.588 eV | 0.79% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.756 | 9.537 | 13.259 | 90.00 | 90.00 | 90.00 | -505.010 eV | 5.41% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.980 | 9.967 | 11.759 | 90.00 | 90.00 | 90.00 | -95304.056 kJ/mol | 3.10% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.263 | 12.546 | 12.795 | 90.00 | 90.00 | 90.00 | -500.567 eV | 8.25% | 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.