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) | 9.316 | 12.868 | 24.695 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 9.168 | 12.431 | 25.024 | 90.00 | 90.00 | 90.00 | -1925.642 eV | 1.05% | Download CIF |
| MACE-OFF | Pbca (61) | 9.214 | 12.611 | 24.672 | 90.00 | 90.00 | 90.00 | -288209.917 kJ/mol | 0.53% | Download CIF |
| UMA Best | Pbca (61) | 9.362 | 12.898 | 24.768 | 90.00 | 90.00 | 90.00 | -1909.502 eV | 0.17% | Download CIF |
| GAFF+MACE | Pbca (61) | 9.180 | 12.447 | 24.984 | 90.00 | 90.00 | 90.00 | -1925.632 eV | 0.98% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 9.173 | 12.702 | 24.504 | 90.00 | 90.00 | 90.00 | -288209.778 kJ/mol | 0.60% | Download CIF |
| GAFF+UMA | Pbca (61) | 9.401 | 12.857 | 24.748 | 90.00 | 90.00 | 90.00 | -1909.375 eV | 0.20% | 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.