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) | 6.578 | 8.518 | 15.738 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.738 | 9.117 | 14.533 | 90.00 | 90.00 | 90.00 | -624.034 eV | 2.85% | Download CIF |
| MACE-OFF | P212121 (19) | 6.447 | 8.166 | 15.405 | 90.00 | 90.00 | 90.00 | -74099.180 kJ/mol | 1.37% | Download CIF |
| UMA Best | P212121 (19) | 6.582 | 8.527 | 15.732 | 90.00 | 90.00 | 90.00 | -619.429 eV | 0.03% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.460 | 9.338 | 14.706 | 90.00 | 90.00 | 90.00 | -624.020 eV | 3.00% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.182 | 8.460 | 15.407 | 90.00 | 90.00 | 90.00 | -74099.189 kJ/mol | 1.47% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.341 | 8.727 | 15.684 | 90.00 | 90.00 | 90.00 | -619.373 eV | 1.07% | 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.