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) | 11.800 | 12.824 | 11.773 | 90.00 | 100.56 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.650 | 12.560 | 11.497 | 90.00 | 101.66 | 90.00 | -1204.557 eV | 1.05% | Download CIF |
| MACE-OFF | P21/c (14) | 11.688 | 12.677 | 11.677 | 90.00 | 100.52 | 90.00 | -143398.682 kJ/mol | 0.49% | Download CIF |
| UMA Best | P21/c (14) | 11.804 | 12.827 | 11.778 | 90.00 | 100.59 | 90.00 | -1199.307 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.716 | 12.519 | 11.423 | 90.00 | 101.98 | 90.00 | -1204.564 eV | 1.14% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.560 | 12.704 | 11.801 | 90.00 | 100.81 | 90.00 | -143398.627 kJ/mol | 0.56% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.639 | 12.826 | 11.892 | 90.00 | 100.48 | 90.00 | -1199.216 eV | 0.41% | 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.