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) | 7.788 | 9.277 | 9.706 | 63.71 | 77.78 | 74.10 | - | - | Download CIF |
| MACE | P-1 (2) | 7.782 | 8.969 | 9.313 | 65.86 | 78.35 | 73.72 | -428.631 eV | 1.53% | Download CIF |
| MACE-OFF | P-1 (2) | 7.791 | 9.226 | 9.385 | 63.81 | 80.25 | 73.63 | -44804.434 kJ/mol | 0.93% | Download CIF |
| UMA Best | P-1 (2) | 7.793 | 9.288 | 9.718 | 63.70 | 77.79 | 74.05 | -426.588 eV | 0.06% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.069 | 8.948 | 9.338 | 64.08 | 79.49 | 70.38 | -428.598 eV | 2.36% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.065 | 9.170 | 9.442 | 62.90 | 78.88 | 70.69 | -44804.406 kJ/mol | 1.73% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.175 | 9.230 | 9.585 | 62.63 | 78.52 | 70.33 | -426.583 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.