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) | 7.808 | 10.664 | 15.439 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.615 | 10.541 | 14.785 | 90.00 | 90.00 | 90.00 | -821.706 eV | 1.31% | Download CIF |
| MACE-OFF | P212121 (19) | 7.612 | 10.408 | 15.219 | 90.00 | 90.00 | 90.00 | -109796.065 kJ/mol | 1.05% | Download CIF |
| UMA | P212121 (19) | 7.757 | 10.572 | 15.291 | 90.00 | 90.00 | 90.00 | -818.862 eV | 0.41% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.653 | 10.514 | 14.741 | 90.00 | 90.00 | 90.00 | -821.684 eV | 1.32% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.688 | 10.487 | 14.880 | 90.00 | 90.00 | 90.00 | -109796.183 kJ/mol | 1.13% | Download CIF |
| GAFF+UMA Best | P212121 (19) | 7.762 | 10.644 | 15.207 | 90.00 | 90.00 | 90.00 | -818.802 eV | 0.38% | 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.