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) | 7.415 | 24.350 | 14.681 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.284 | 23.787 | 14.523 | 90.00 | 90.00 | 90.00 | -1698.822 eV | 0.86% | Download CIF |
| MACE-OFF | Pbca (61) | 7.328 | 22.239 | 15.358 | 90.00 | 90.00 | 90.00 | -194501.008 kJ/mol | 2.41% | Download CIF |
| UMA Best | Pbca (61) | 7.415 | 24.353 | 14.680 | 90.00 | 90.00 | 90.00 | -1696.713 eV | 0.00% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.077 | 23.897 | 14.763 | 90.00 | 90.00 | 90.00 | -1698.868 eV | 1.16% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.156 | 22.996 | 14.870 | 90.00 | 90.00 | 90.00 | -194500.341 kJ/mol | 1.72% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.223 | 23.813 | 14.835 | 90.00 | 90.00 | 90.00 | -1696.423 eV | 0.97% | 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.