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) | 8.051 | 12.385 | 13.275 | 64.47 | 86.93 | 73.06 | - | - | Download CIF |
| MACE | P-1 (2) | 8.022 | 12.341 | 12.677 | 64.37 | 71.97 | 85.30 | -772.201 eV | 3.40% | Download CIF |
| MACE-OFF | P-1 (2) | 7.996 | 12.267 | 13.106 | 64.54 | 86.50 | 72.54 | -94343.974 kJ/mol | 0.58% | Download CIF |
| UMA Best | P-1 (2) | 8.055 | 12.392 | 13.282 | 64.48 | 86.93 | 73.07 | -766.806 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.008 | 12.375 | 12.748 | 64.97 | 74.96 | 87.35 | -772.136 eV | 3.24% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.954 | 12.178 | 12.680 | 67.49 | 89.67 | 75.90 | -94343.938 kJ/mol | 2.02% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.046 | 12.356 | 12.915 | 112.57 | 90.39 | 103.21 | -766.802 eV | 8.07% | 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.