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) | 10.955 | 25.097 | 12.774 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 10.838 | 24.273 | 12.766 | 90.00 | 90.00 | 90.00 | -2460.992 eV | 0.74% | Download CIF |
| MACE-OFF | Pbca (61) | 10.835 | 24.815 | 12.543 | 90.00 | 90.00 | 90.00 | -254862.744 kJ/mol | 0.67% | Download CIF |
| UMA Best | Pbca (61) | 10.956 | 25.101 | 12.776 | 90.00 | 90.00 | 90.00 | -2449.947 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbca (61) | 10.746 | 24.663 | 12.677 | 90.00 | 90.00 | 90.00 | -2460.961 eV | 0.73% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 10.605 | 25.459 | 12.358 | 90.00 | 90.00 | 90.00 | -254862.825 kJ/mol | 1.32% | Download CIF |
| GAFF+UMA | Pbca (61) | 10.747 | 25.696 | 12.679 | 90.00 | 90.00 | 90.00 | -2449.821 eV | 0.84% | 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.