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) | 7.495 | 13.062 | 21.098 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 8.322 | 11.860 | 20.684 | 90.00 | 90.00 | 90.00 | -1423.924 eV | 3.70% | Download CIF |
| MACE-OFF | Pbca (61) | 7.480 | 12.483 | 21.055 | 90.00 | 90.00 | 90.00 | -169339.159 kJ/mol | 0.80% | Download CIF |
| UMA Best | Pbca (61) | 7.496 | 13.064 | 21.110 | 90.00 | 90.00 | 90.00 | -1427.125 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbca (61) | 8.325 | 11.856 | 20.684 | 90.00 | 90.00 | 90.00 | -1423.924 eV | 3.71% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.427 | 12.572 | 21.048 | 90.00 | 90.00 | 90.00 | -169339.133 kJ/mol | 0.81% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.570 | 13.096 | 21.205 | 90.00 | 90.00 | 90.00 | -1426.938 eV | 0.30% | 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.