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) | 5.323 | 12.664 | 15.993 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 5.400 | 12.081 | 16.458 | 90.00 | 90.00 | 90.00 | -727.811 eV | 1.49% | Download CIF |
| MACE-OFF | Pbca (61) | 5.095 | 12.687 | 15.850 | 90.00 | 90.00 | 90.00 | -102397.823 kJ/mol | 0.89% | Download CIF |
| UMA Best | Pbca (61) | 5.380 | 12.604 | 16.150 | 90.00 | 90.00 | 90.00 | -725.693 eV | 0.42% | Download CIF |
| GAFF+MACE | Pbca (61) | 6.220 | 12.430 | 13.811 | 90.00 | 90.00 | 90.00 | -728.356 eV | 5.39% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 6.087 | 12.862 | 13.512 | 90.00 | 90.00 | 90.00 | -102397.294 kJ/mol | 5.24% | Download CIF |
| GAFF+UMA | Pbca (61) | 6.185 | 13.095 | 13.702 | 90.00 | 90.00 | 90.00 | -725.392 eV | 5.65% | 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.