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 | P212121 (19) | 6.030 | 16.334 | 18.224 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.782 | 16.065 | 17.624 | 90.00 | 90.00 | 90.00 | -1215.971 eV | 1.51% | Download CIF |
| MACE-OFF | P212121 (19) | 5.919 | 15.934 | 17.795 | 90.00 | 90.00 | 90.00 | -111322.968 kJ/mol | 1.11% | Download CIF |
| UMA Best | P212121 (19) | 6.032 | 16.338 | 18.231 | 90.00 | 90.00 | 90.00 | -1211.492 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.602 | 15.921 | 18.376 | 90.00 | 90.00 | 90.00 | -1215.373 eV | 1.74% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.735 | 16.005 | 18.135 | 90.00 | 90.00 | 90.00 | -111322.776 kJ/mol | 1.23% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.957 | 16.194 | 18.436 | 90.00 | 90.00 | 90.00 | -1211.266 eV | 0.54% | 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.