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) | 14.627 | 7.491 | 12.344 | 90.00 | 98.71 | 90.00 | - | - | Download CIF |
| MACE | Cc (9) | 14.214 | 7.281 | 12.756 | 90.00 | 98.54 | 90.00 | -896.279 eV | 1.51% | Download CIF |
| MACE-OFF | Cc (9) | 14.551 | 7.165 | 12.236 | 90.00 | 98.88 | 90.00 | -111763.212 kJ/mol | 0.97% | Download CIF |
| UMA Best | Cc (9) | 14.573 | 7.456 | 12.370 | 90.00 | 99.51 | 90.00 | -893.758 eV | 0.25% | Download CIF |
| GAFF+MACE | Cc (9) | 14.203 | 7.270 | 12.784 | 90.00 | 98.54 | 90.00 | -896.281 eV | 1.58% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 14.478 | 7.320 | 12.000 | 90.00 | 99.86 | 90.00 | -111763.191 kJ/mol | 1.12% | Download CIF |
| GAFF+UMA | Cc (9) | 14.547 | 7.748 | 12.162 | 90.00 | 101.31 | 90.00 | -893.650 eV | 1.15% | 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.