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) | 7.536 | 9.040 | 10.886 | 74.07 | 86.69 | 69.23 | - | - | Download CIF |
| MACE | P-1 (2) | 8.214 | 8.341 | 10.848 | 85.91 | 70.59 | 68.11 | -453.698 eV | 5.54% | Download CIF |
| MACE-OFF | P-1 (2) | 7.370 | 8.701 | 10.676 | 75.21 | 88.00 | 71.60 | -47821.774 kJ/mol | 1.76% | Download CIF |
| UMA Best | P-1 (2) | 7.540 | 9.047 | 10.894 | 74.10 | 86.66 | 69.32 | -453.038 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.260 | 9.244 | 10.560 | 108.64 | 97.48 | 115.10 | -453.291 eV | 10.93% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.562 | 8.767 | 10.954 | 99.89 | 108.68 | 104.50 | -47821.430 kJ/mol | 8.36% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.857 | 8.921 | 11.147 | 100.46 | 108.46 | 104.34 | -452.723 eV | 9.04% | 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.