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) | 7.526 | 8.864 | 13.301 | 74.72 | 73.75 | 82.60 | - | - | Download CIF |
| MACE | P-1 (2) | 7.359 | 8.830 | 13.160 | 101.72 | 105.90 | 98.03 | -550.878 eV | 7.51% | Download CIF |
| MACE-OFF | P-1 (2) | 7.570 | 8.679 | 12.693 | 102.38 | 102.61 | 97.83 | -62306.528 kJ/mol | 7.85% | Download CIF |
| UMA Best | P-1 (2) | 7.531 | 8.858 | 13.300 | 74.66 | 73.66 | 82.55 | -548.326 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.303 | 8.991 | 12.875 | 72.20 | 75.19 | 88.01 | -550.798 eV | 2.13% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.425 | 8.651 | 12.831 | 105.79 | 106.03 | 90.63 | -62306.349 kJ/mol | 7.82% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.517 | 8.801 | 13.008 | 73.70 | 74.87 | 87.69 | -548.159 eV | 1.18% | 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.