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) | 7.016 | 13.875 | 39.050 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 6.958 | 13.887 | 38.428 | 90.00 | 90.00 | 90.00 | -2564.791 eV | 0.42% | Download CIF |
| MACE-OFF | Pbca (61) | 6.815 | 13.747 | 38.837 | 90.00 | 90.00 | 90.00 | -306308.198 kJ/mol | 0.72% | Download CIF |
| UMA Best | Pbca (61) | 7.017 | 13.878 | 39.057 | 90.00 | 90.00 | 90.00 | -2549.525 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.052 | 13.990 | 37.617 | 90.00 | 90.00 | 90.00 | -2565.368 eV | 0.83% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 6.795 | 13.625 | 38.745 | 90.00 | 90.00 | 90.00 | -306308.360 kJ/mol | 0.96% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.058 | 14.038 | 38.639 | 90.00 | 90.00 | 90.00 | -2549.202 eV | 0.47% | 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.