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) | 7.724 | 8.590 | 14.830 | 82.45 | 77.05 | 77.61 | - | - | Download CIF |
| MACE | P-1 (2) | 7.648 | 8.558 | 14.368 | 83.16 | 77.40 | 77.34 | -631.075 eV | 0.87% | Download CIF |
| MACE-OFF | P-1 (2) | 7.599 | 8.513 | 14.588 | 82.63 | 77.32 | 76.78 | -75949.694 kJ/mol | 0.81% | Download CIF |
| UMA Best | P-1 (2) | 7.732 | 8.596 | 14.842 | 82.44 | 77.05 | 77.59 | -628.364 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.654 | 8.212 | 14.540 | 85.11 | 80.17 | 82.99 | -630.947 eV | 2.24% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.613 | 8.337 | 14.679 | 83.98 | 80.11 | 80.53 | -75949.610 kJ/mol | 1.60% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.756 | 8.389 | 14.899 | 84.02 | 79.71 | 81.37 | -628.315 eV | 1.28% | 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.