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) | 7.546 | 12.380 | 14.055 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.698 | 12.084 | 14.222 | 90.00 | 90.00 | 90.00 | -877.687 eV | 2.47% | Download CIF |
| MACE-OFF | P212121 (19) | 7.455 | 12.197 | 13.696 | 90.00 | 90.00 | 90.00 | -106035.084 kJ/mol | 0.87% | Download CIF |
| UMA Best | P212121 (19) | 7.542 | 12.229 | 13.884 | 90.00 | 90.00 | 90.00 | -870.078 eV | 0.41% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.698 | 12.048 | 14.233 | 90.00 | 90.00 | 90.00 | -877.676 eV | 2.53% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.291 | 12.418 | 13.354 | 90.00 | 90.00 | 90.00 | -106035.133 kJ/mol | 1.45% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.322 | 12.533 | 13.993 | 90.00 | 90.00 | 90.00 | -870.006 eV | 0.78% | 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.