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) | 9.254 | 9.963 | 18.413 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.742 | 9.826 | 18.330 | 90.00 | 90.00 | 90.00 | -1126.631 eV | 1.23% | Download CIF |
| MACE-OFF | P212121 (19) | 9.040 | 9.790 | 18.076 | 90.00 | 90.00 | 90.00 | -100580.349 kJ/mol | 0.98% | Download CIF |
| UMA Best | P212121 (19) | 9.190 | 9.938 | 18.330 | 90.00 | 90.00 | 90.00 | -1121.567 eV | 0.23% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.826 | 9.740 | 18.007 | 90.00 | 90.00 | 90.00 | -1126.367 eV | 1.51% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.878 | 9.792 | 18.024 | 90.00 | 90.00 | 90.00 | -100580.852 kJ/mol | 1.32% | Download CIF |
| GAFF+UMA | P212121 (19) | 9.146 | 9.899 | 18.323 | 90.00 | 90.00 | 90.00 | -1121.930 eV | 0.38% | 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.