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) | 8.418 | 8.861 | 9.944 | 64.89 | 88.07 | 71.11 | - | - | Download CIF |
| MACE | P-1 (2) | 8.325 | 8.699 | 9.890 | 64.65 | 86.57 | 71.09 | -421.899 eV | 0.74% | Download CIF |
| MACE-OFF | P-1 (2) | 8.124 | 8.535 | 9.664 | 64.84 | 88.22 | 73.84 | -47775.793 kJ/mol | 1.94% | Download CIF |
| UMA Best | P-1 (2) | 8.372 | 8.776 | 9.917 | 64.54 | 87.81 | 71.70 | -420.221 eV | 0.41% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.396 | 8.398 | 9.774 | 66.70 | 85.54 | 73.68 | -421.843 eV | 1.84% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.139 | 8.470 | 9.746 | 64.51 | 88.30 | 74.37 | -47775.790 kJ/mol | 1.98% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.374 | 8.589 | 9.904 | 64.75 | 77.78 | 73.18 | -420.212 eV | 1.82% | 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.