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) | 5.062 | 8.848 | 26.966 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 4.984 | 9.108 | 25.215 | 90.00 | 90.00 | 90.00 | -793.457 eV | 1.83% | Download CIF |
| MACE-OFF | P212121 (19) | 5.079 | 8.778 | 26.406 | 90.00 | 90.00 | 90.00 | -107098.482 kJ/mol | 0.53% | Download CIF |
| UMA | P212121 (19) | 5.024 | 8.937 | 26.836 | 90.00 | 90.00 | 90.00 | -790.598 eV | 0.37% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.024 | 9.080 | 25.513 | 90.00 | 90.00 | 90.00 | -793.260 eV | 1.46% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.089 | 8.726 | 26.525 | 90.00 | 90.00 | 90.00 | -107098.505 kJ/mol | 0.59% | Download CIF |
| GAFF+UMA Best | P212121 (19) | 5.075 | 8.855 | 27.174 | 90.00 | 90.00 | 90.00 | -790.388 eV | 0.18% | 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.