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) | 6.430 | 13.709 | 17.134 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 5.848 | 13.916 | 18.268 | 90.00 | 90.00 | 90.00 | -851.954 eV | 2.86% | Download CIF |
| MACE-OFF | Pbca (61) | 6.543 | 13.869 | 16.309 | 90.00 | 90.00 | 90.00 | -162180.662 kJ/mol | 1.29% | Download CIF |
| UMA Best | Pbca (61) | 6.489 | 13.872 | 17.394 | 90.00 | 90.00 | 90.00 | -859.741 eV | 0.60% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.875 | 13.945 | 18.193 | 90.00 | 90.00 | 90.00 | -851.936 eV | 2.76% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.493 | 13.896 | 16.429 | 90.00 | 90.00 | 90.00 | -162180.616 kJ/mol | 1.08% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.300 | 13.886 | 17.879 | 90.00 | 90.00 | 90.00 | -859.719 eV | 1.28% | 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.