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) | 8.785 | 9.175 | 12.361 | 90.69 | 97.35 | 107.75 | - | - | Download CIF |
| MACE | P-1 (2) | 8.642 | 8.996 | 12.244 | 82.24 | 88.76 | 73.01 | -658.690 eV | 5.55% | Download CIF |
| MACE-OFF | P-1 (2) | 8.580 | 9.001 | 12.038 | 89.84 | 81.48 | 72.74 | -70309.257 kJ/mol | 5.93% | Download CIF |
| UMA Best | P-1 (2) | 8.778 | 9.175 | 12.362 | 90.68 | 97.44 | 107.69 | -658.420 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.651 | 8.899 | 12.185 | 83.34 | 86.95 | 76.57 | -658.615 eV | 5.52% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.616 | 8.947 | 11.979 | 86.98 | 80.28 | 76.48 | -70309.115 kJ/mol | 6.07% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.770 | 9.100 | 12.244 | 88.12 | 82.07 | 75.78 | -658.322 eV | 4.94% | 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.