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 | P21/c (14) | 8.449 | 10.638 | 13.504 | 90.00 | 104.71 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.396 | 10.349 | 13.389 | 90.00 | 103.76 | 90.00 | -809.182 eV | 0.79% | Download CIF |
| MACE-OFF | P21/c (14) | 8.162 | 10.272 | 13.065 | 90.00 | 104.96 | 90.00 | -77420.362 kJ/mol | 1.70% | Download CIF |
| UMA Best | P21/c (14) | 8.434 | 10.618 | 13.483 | 90.00 | 104.69 | 90.00 | -805.849 eV | 0.09% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.338 | 10.164 | 13.259 | 90.00 | 102.69 | 90.00 | -809.061 eV | 1.45% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.069 | 10.339 | 13.089 | 90.00 | 103.79 | 90.00 | -77420.335 kJ/mol | 1.81% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.226 | 10.539 | 13.394 | 90.00 | 103.60 | 90.00 | -805.792 eV | 0.83% | 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.