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) | 7.249 | 19.251 | 20.678 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.787 | 18.269 | 20.128 | 90.00 | 90.00 | 90.00 | -2054.099 eV | 2.53% | Download CIF |
| MACE-OFF | Pbca (61) | 7.064 | 18.603 | 20.317 | 90.00 | 90.00 | 90.00 | -307755.883 kJ/mol | 1.28% | Download CIF |
| UMA Best | Pbca (61) | 7.421 | 19.244 | 20.690 | 90.00 | 90.00 | 90.00 | -2045.751 eV | 0.41% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.772 | 18.179 | 20.215 | 90.00 | 90.00 | 90.00 | -2054.055 eV | 2.50% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.390 | 17.894 | 20.316 | 90.00 | 90.00 | 90.00 | -307756.034 kJ/mol | 1.79% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.593 | 18.806 | 20.686 | 90.00 | 90.00 | 90.00 | -2045.378 eV | 1.18% | 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.