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 | P-1 (2) | 8.699 | 8.789 | 10.723 | 86.59 | 89.54 | 72.16 | - | - | Download CIF |
| MACE Best | P-1 (2) | 8.699 | 8.789 | 10.723 | 86.59 | 89.54 | 72.16 | - | 0.00% | Download CIF |
| MACE-OFF | P-1 (2) | 8.491 | 8.901 | 10.461 | 86.83 | 89.74 | 71.59 | -83893.043 kJ/mol | 1.11% | Download CIF |
| UMA | P-1 (2) | 8.727 | 8.808 | 10.746 | 86.25 | 89.45 | 72.21 | -441.837 eV | 0.17% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.699 | 8.789 | 10.723 | 86.59 | 89.54 | 72.16 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.629 | 8.990 | 10.184 | 93.83 | 97.95 | 110.76 | -83893.002 kJ/mol | 6.38% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.714 | 9.102 | 10.526 | 94.53 | 100.93 | 111.49 | -441.647 eV | 6.36% | 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.