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) | 8.949 | 27.496 | 24.468 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 8.632 | 27.825 | 24.558 | 90.00 | 90.00 | 90.00 | -3841.869 eV | 0.85% | Download CIF |
| MACE-OFF | Pbca (61) | 8.748 | 27.268 | 24.355 | 90.00 | 90.00 | 90.00 | -576411.429 kJ/mol | 0.59% | Download CIF |
| UMA Best | Pbca (61) | 8.982 | 27.646 | 24.598 | 90.00 | 90.00 | 90.00 | -3811.081 eV | 0.24% | Download CIF |
| GAFF+MACE | Pbca (61) | 8.957 | 27.044 | 23.924 | 90.00 | 90.00 | 90.00 | -3839.419 eV | 0.66% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 9.047 | 26.910 | 23.820 | 90.00 | 90.00 | 90.00 | -576409.897 kJ/mol | 0.98% | Download CIF |
| GAFF+UMA | Pbca (61) | 9.292 | 27.293 | 24.091 | 90.00 | 90.00 | 90.00 | -3810.219 eV | 1.02% | 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.