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) | 5.500 | 14.007 | 20.629 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.423 | 14.113 | 20.428 | 90.00 | 90.00 | 90.00 | -1085.279 eV | 0.52% | Download CIF |
| MACE-OFF | P212121 (19) | 5.375 | 13.898 | 20.427 | 90.00 | 90.00 | 90.00 | -130975.417 kJ/mol | 0.67% | Download CIF |
| UMA Best | P212121 (19) | 5.505 | 14.027 | 20.664 | 90.00 | 90.00 | 90.00 | -1081.187 eV | 0.07% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.619 | 13.536 | 20.407 | 90.00 | 90.00 | 90.00 | -1085.363 eV | 1.10% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.467 | 13.740 | 20.483 | 90.00 | 90.00 | 90.00 | -130975.381 kJ/mol | 0.54% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.607 | 13.875 | 20.595 | 90.00 | 90.00 | 90.00 | -1081.094 eV | 0.51% | 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.