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) | 5.485 | 16.575 | 9.082 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | Pbca (61) | 5.454 | 16.314 | 9.064 | 90.00 | 90.00 | 90.00 | -547.707 eV | 0.39% | Download CIF |
| MACE-OFF | Pbca (61) | 5.359 | 16.029 | 8.778 | 90.00 | 90.00 | 90.00 | -97317.448 kJ/mol | 1.49% | Download CIF |
| UMA | Pbca (61) | 5.504 | 16.402 | 9.272 | 90.00 | 90.00 | 90.00 | -546.160 eV | 0.58% | Download CIF |
| GAFF+MACE | Pbca (61) | 5.403 | 16.182 | 9.259 | 90.00 | 90.00 | 90.00 | -547.665 eV | 0.97% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 5.413 | 16.002 | 8.990 | 90.00 | 90.00 | 90.00 | -97317.377 kJ/mol | 0.96% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.449 | 10.024 | 15.840 | 90.00 | 90.00 | 90.00 | -546.074 eV | 19.10% | 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.