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) | 5.750 | 7.850 | 9.130 | 102.70 | 100.40 | 94.20 | - | - | Download CIF |
| MACE | P-1 (2) | 5.583 | 7.371 | 8.640 | 76.54 | 78.68 | 89.70 | -228.909 eV | 7.25% | Download CIF |
| MACE-OFF | P-1 (2) | 5.415 | 7.297 | 9.059 | 96.93 | 100.23 | 96.00 | -26662.850 kJ/mol | 2.99% | Download CIF |
| UMA Best | P-1 (2) | 5.754 | 7.825 | 9.068 | 102.79 | 100.37 | 94.07 | -228.215 eV | 0.20% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.662 | 6.702 | 9.068 | 97.30 | 98.12 | 90.89 | -228.695 eV | 3.83% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.715 | 6.892 | 9.134 | 96.03 | 100.78 | 92.66 | -26662.730 kJ/mol | 2.94% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.910 | 7.348 | 9.020 | 99.88 | 100.02 | 93.79 | -228.200 eV | 2.06% | 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.