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 | Cc (9) | 11.550 | 12.690 | 11.156 | 90.00 | 108.09 | 90.00 | - | - | Download CIF |
| MACE | Cc (9) | 11.277 | 12.417 | 10.881 | 90.00 | 109.57 | 90.00 | -1046.875 eV | 1.30% | Download CIF |
| MACE-OFF | Cc (9) | 11.107 | 12.371 | 10.658 | 90.00 | 106.35 | 90.00 | -122765.879 kJ/mol | 1.96% | Download CIF |
| UMA Best | Cc (9) | 11.467 | 12.618 | 11.007 | 90.00 | 107.71 | 90.00 | -1040.681 eV | 0.47% | Download CIF |
| GAFF+MACE | Cc (9) | 11.182 | 12.410 | 10.757 | 90.00 | 108.43 | 90.00 | -1046.837 eV | 1.53% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 11.004 | 12.369 | 10.712 | 90.00 | 106.01 | 90.00 | -122765.863 kJ/mol | 2.06% | Download CIF |
| GAFF+UMA | Cc (9) | 11.323 | 12.613 | 11.038 | 90.00 | 106.85 | 90.00 | -1040.511 eV | 0.72% | 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.