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) | 9.138 | 10.042 | 14.193 | 71.49 | 75.39 | 67.49 | - | - | Download CIF |
| MACE | P-1 (2) | 9.076 | 9.877 | 14.392 | 72.60 | 75.41 | 64.96 | -768.080 eV | 0.96% | Download CIF |
| MACE-OFF | P-1 (2) | 8.915 | 9.988 | 14.068 | 71.66 | 75.90 | 66.97 | -87074.962 kJ/mol | 0.75% | Download CIF |
| UMA Best | P-1 (2) | 9.153 | 10.064 | 14.221 | 71.49 | 75.37 | 67.49 | -768.404 eV | 0.10% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.787 | 9.894 | 14.604 | 74.93 | 77.82 | 64.96 | -767.926 eV | 2.15% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.679 | 9.993 | 14.200 | 72.50 | 77.55 | 67.51 | -87074.977 kJ/mol | 1.22% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.773 | 10.071 | 14.590 | 72.44 | 78.19 | 68.68 | -768.367 eV | 1.64% | 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.