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) | 9.556 | 19.746 | 12.079 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 8.834 | 20.742 | 11.822 | 90.00 | 90.00 | 90.00 | -1512.352 eV | 2.46% | Download CIF |
| MACE-OFF | Pbca (61) | 9.312 | 19.033 | 11.825 | 90.00 | 90.00 | 90.00 | -174199.823 kJ/mol | 1.38% | Download CIF |
| UMA Best | Pbca (61) | 9.558 | 19.751 | 12.070 | 90.00 | 90.00 | 90.00 | -1510.737 eV | 0.02% | Download CIF |
| GAFF+MACE | Pbca (61) | 9.978 | 18.273 | 11.685 | 90.00 | 90.00 | 90.00 | -1511.916 eV | 2.52% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 9.653 | 18.827 | 11.610 | 90.00 | 90.00 | 90.00 | -174199.520 kJ/mol | 1.59% | Download CIF |
| GAFF+UMA | Pbca (61) | 10.069 | 18.963 | 11.788 | 90.00 | 90.00 | 90.00 | -1510.343 eV | 1.96% | 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.