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) | 9.187 | 36.754 | 12.115 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 9.324 | 35.715 | 12.245 | 90.00 | 90.00 | 90.00 | -2791.975 eV | 0.90% | Download CIF |
| MACE-OFF | Pbca (61) | 9.114 | 36.588 | 12.011 | 90.00 | 90.00 | 90.00 | -324039.058 kJ/mol | 0.35% | Download CIF |
| UMA Best | Pbca (61) | 9.189 | 36.761 | 12.117 | 90.00 | 90.00 | 90.00 | -2784.699 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbca (61) | 9.261 | 35.727 | 12.262 | 90.00 | 90.00 | 90.00 | -2792.004 eV | 0.80% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 8.907 | 36.973 | 12.068 | 90.00 | 90.00 | 90.00 | -324039.200 kJ/mol | 0.67% | Download CIF |
| GAFF+UMA | Pbca (61) | 9.079 | 36.994 | 12.171 | 90.00 | 90.00 | 90.00 | -2784.501 eV | 0.38% | 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.