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 | Pbca (61) | 7.065 | 22.747 | 21.419 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 6.821 | 22.392 | 20.757 | 90.00 | 90.00 | 90.00 | -2245.533 eV | 1.35% | Download CIF |
| MACE-OFF | Pbca (61) | 6.810 | 22.191 | 20.549 | 90.00 | 90.00 | 90.00 | -269414.454 kJ/mol | 1.69% | Download CIF |
| UMA Best | Pbca (61) | 7.064 | 22.738 | 21.414 | 90.00 | 90.00 | 90.00 | -2240.843 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbca (61) | 6.795 | 22.477 | 20.771 | 90.00 | 90.00 | 90.00 | -2245.512 eV | 1.34% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 6.798 | 22.254 | 20.730 | 90.00 | 90.00 | 90.00 | -269414.358 kJ/mol | 1.53% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.034 | 22.726 | 21.375 | 90.00 | 90.00 | 90.00 | -2240.754 eV | 0.12% | 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.