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) | 11.166 | 14.189 | 15.769 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 11.004 | 13.460 | 15.382 | 90.00 | 90.00 | 90.00 | -1678.697 eV | 1.51% | Download CIF |
| MACE-OFF | Pbca (61) | 10.804 | 13.930 | 15.408 | 90.00 | 90.00 | 90.00 | -227082.331 kJ/mol | 1.23% | Download CIF |
| UMA Best | Pbca (61) | 11.171 | 14.199 | 15.766 | 90.00 | 90.00 | 90.00 | -1662.351 eV | 0.02% | Download CIF |
| GAFF+MACE | Pbca (61) | 10.993 | 13.483 | 15.373 | 90.00 | 90.00 | 90.00 | -1678.689 eV | 1.51% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 10.750 | 14.009 | 15.413 | 90.00 | 90.00 | 90.00 | -227082.325 kJ/mol | 1.21% | Download CIF |
| GAFF+UMA | Pbca (61) | 11.063 | 14.449 | 15.679 | 90.00 | 90.00 | 90.00 | -1662.213 eV | 0.55% | 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.