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) | 8.829 | 12.694 | 12.934 | 118.79 | 91.38 | 95.57 | - | - | Download CIF |
| MACE | P-1 (2) | 8.456 | 12.846 | 12.943 | 62.57 | 74.73 | 85.85 | -848.268 eV | 8.56% | Download CIF |
| MACE-OFF | P-1 (2) | 8.666 | 12.623 | 12.811 | 60.66 | 82.76 | 83.90 | -88477.752 kJ/mol | 7.82% | Download CIF |
| UMA Best | P-1 (2) | 8.841 | 12.704 | 12.944 | 118.80 | 91.38 | 95.60 | -844.578 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.457 | 12.852 | 12.936 | 62.51 | 74.82 | 85.79 | -848.264 eV | 8.56% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.815 | 12.592 | 12.672 | 61.18 | 82.91 | 80.44 | -88477.724 kJ/mol | 8.02% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.997 | 12.766 | 12.823 | 60.82 | 83.28 | 80.95 | -844.456 eV | 8.03% | 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.