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 | P-1 (2) | 6.355 | 9.724 | 10.614 | 109.69 | 100.75 | 92.22 | - | - | Download CIF |
| MACE | P-1 (2) | 5.912 | 9.632 | 11.770 | 69.26 | 85.86 | 84.90 | -391.716 eV | 8.93% | Download CIF |
| MACE-OFF | P-1 (2) | 6.313 | 9.827 | 10.947 | 70.53 | 77.60 | 89.83 | -68900.610 kJ/mol | 6.80% | Download CIF |
| UMA Best | P-1 (2) | 6.447 | 9.886 | 10.792 | 109.66 | 101.03 | 92.25 | -387.451 eV | 0.83% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.265 | 10.089 | 10.535 | 114.41 | 100.28 | 92.39 | -391.753 eV | 1.48% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.362 | 9.928 | 10.904 | 111.58 | 102.26 | 91.10 | -68900.586 kJ/mol | 1.24% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.495 | 9.916 | 10.900 | 110.53 | 101.82 | 92.65 | -387.423 eV | 1.36% | 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.