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) | 11.382 | 12.295 | 13.794 | 69.04 | 68.55 | 87.44 | - | - | Download CIF |
| MACE | P-1 (2) | 11.249 | 11.910 | 12.986 | 73.14 | 69.17 | 88.71 | -1097.942 eV | 2.25% | Download CIF |
| MACE-OFF | P-1 (2) | 11.308 | 12.084 | 13.295 | 70.59 | 68.66 | 87.65 | -130948.649 kJ/mol | 1.17% | Download CIF |
| UMA Best | P-1 (2) | 11.344 | 12.167 | 13.500 | 70.03 | 68.63 | 87.53 | -1093.238 eV | 0.69% | Download CIF |
| GAFF+MACE | P-1 (2) | 11.194 | 11.909 | 12.765 | 72.46 | 72.91 | 88.64 | -1097.939 eV | 2.87% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 11.016 | 11.852 | 12.791 | 70.84 | 76.49 | 88.71 | -130948.922 kJ/mol | 3.37% | Download CIF |
| GAFF+UMA | P-1 (2) | 11.134 | 12.047 | 13.290 | 69.44 | 75.39 | 88.43 | -1093.087 eV | 2.07% | 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.