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) | 7.630 | 7.842 | 12.526 | 94.33 | 90.70 | 117.72 | - | - | Download CIF |
| MACE | P-1 (2) | 7.631 | 7.729 | 12.526 | 85.17 | 89.74 | 61.17 | -437.162 eV | 6.42% | Download CIF |
| MACE-OFF | P-1 (2) | 7.610 | 7.830 | 12.493 | 94.41 | 90.63 | 117.72 | -57895.618 kJ/mol | 0.13% | Download CIF |
| UMA Best | P-1 (2) | 7.636 | 7.846 | 12.536 | 94.32 | 90.72 | 117.71 | -435.708 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.642 | 7.703 | 12.554 | 86.00 | 87.09 | 60.54 | -437.160 eV | 6.76% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.589 | 7.943 | 12.354 | 84.66 | 88.02 | 61.83 | -57895.609 kJ/mol | 6.85% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.653 | 7.947 | 12.485 | 93.25 | 90.28 | 118.77 | -435.692 eV | 0.56% | 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.